Total Electron Density Research Articles

Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters.

Fragmentation methods based on the many-body expansion offer an attractive approach for the quantum-chemical treatment of large molecular systems, such as molecular clusters and crystals. Conventionally, the many-body expansion is performed for the total energy, but such an energy-based many-body expansion often suffers from a slow convergence with respect to the expansion order. For systems that show strong polarization effects such as water clusters, this can render the energy-based many-body expansion infeasible. Here, we establish a density-based many-body expansion as a promising alternative approach. By performing the many-body expansion for the electron density instead of the total energy and inserting the resulting total electron density into the total energy functional of density functional theory, one can derive a density-based energy correction, which in principle accounts for all higher-order polarization effects. Here, we systematically assess the accuracy of such a density-based many-body expansion for test sets of water clusters. We show that already a density-based two-body expansion is able to reproduce interaction energies per fragment within chemical accuracy and is able to accurately predict the energetic ordering as well as the relative interaction energies of different isomers of water clusters.

Two-dimensional quantum dots for highly efficient heterojunction solar cells

The electronic and optical properties of finite silicene, graphene, and arsenene heterostructures are investigated using first principles calculations. The optoelectronic properties of these structures are precisely controlled, by chemical functionalization, shape, and size, to produce suitable donor energy gap and minimal conduction band offset that enable the construction of efficient heterojunction solar cells. Heterojunctions with only Van der Waals interactions between layers have been achieved in functionalized silicene/graphene and arsenene/graphene. The distribution of the highest occupied/lowest unoccupied molecular orbital on donor/acceptor layer in addition to the contribution of each layer into the total electronic density of states insure that the only interlayer interaction is the van der Waals one and charge separation is attained. The heterojunctions have donors’ energy gaps ranging from 1.2 to 1.8 eV which in conjunction with the very low conduction band offset ∼ 0.002 eV enable the building of type-II solar cells with extremely high power conversion efficiency up to 23.34%. The prominent low energy optical excitations are mainly contributed by a transition from donor molecular orbitals to acceptor ones. Therefore, functionalized 2D heterojunctions are excellent candidates for building ultrathin, stable, and low-cost efficient solar cells.

Direct Yellow 8 Azo Removal by Bentonite Clay Solution: Experimental and Theoretical Studies

In the theoretical part, removal of direct yellow 8 (DY8) from water solution was accomplished using Bentonite Clay as an adsorbent. Under batch adsorption, the adsorption was observed as a function of contact time, adsorbent dosage, pH, and temperature. The equilibrium data were fitted with the Langmuir and Freundlich adsorption models, and the linear regression coefficient R2 was used to determine the best fitting isotherm model. thermodynamic parameters of the ongoing adsorption mechanism, such as Gibb's free energy, enthalpy, and entropy, have also been measured. The batch method was also used for the kinetic calculations, and the day's adsorption assumes first-order rate kinetics. The kinetic studies also show that the intraparticle diffusion process was active. Density Functional Theory (DFT) was used to study the dye structure with Gaussian 09 and predict the active site in a molecule using total electron density (TED) and electrostatic surface potential (ESP).

WITHDRAWN: Novel azo compounds syntheses from sodium saccharin salt: Characterization and DFT studies

In this study, new azo compounds containing saccharin were synthesized by reacting ethyl—( N -saccharin)acetate(1) with p -amino acetophenone in the presence of sodium ethoxide to produce dicarbonyl compound 1-(4-aminophenyl)-4-(1,1-dioxido-3-oxobenzo[ d ]isothiazol-2(3 H )-yl) but To generate azo compounds, the diazonium salt was subjected to a coupling reaction with various aromatic compounds, including -naphthol, p -nitrophenol, and aniline (3–5). The new azo compounds were identified by FTIR, 1 HNMR, and by measuring some of their physical properties. Compounds (3, 4, and 5) were suggested as corrosion inhibitors. To approximate the efficacy of compounds as inhibitors, Density Functional Theory (DFT) and the 6-311/(d,p) base set were used. Occupied orbitals, energy gap, Physical properties like (ionization energy, dipole moment, hardness, and softness) calculated of (3, 4, and 5) compounds. Besides, total electron density (TED) and FUKUI function are described of all.

Relationship Between the Locations of the Midlatitude Trough and Plasmapause Using GNSS‐TEC and Arase Satellite Observation Data

AbstractRelationship between the locations of the midlatitude trough minimum in the ionosphere and plasmapause in the inner magnetosphere has been statistically investigated using global navigation satellite system (GNSS)‐total electron content (TEC) and electron density data obtained from the Arase satellite from March 23, 2017 to May 31, 2020. In this analysis, we identify the midlatitude trough minimum as a minimum value of GNSS‐TEC at subauroral and midlatitude regions, and determine the plasmapause as an electron density decrease by a factor of 5 or more within ΔL < 0.5 in the inner magnetosphere. As a result, the plasmapause does not always coincide with the midlatitude trough minimum in all magnetic local time (MLT) sectors under all geomagnetic conditions. During the geomagnetically quiet periods, the midlatitude trough minimum is located at higher and lower geomagnetic latitudes (GMLATs) of the plasmapause in the MLT ranges of 5–21 and 21–5 h, respectively. This implies that both the features could not be on the same magnetic field line. On the other hand, during the storm main phase, the midlatitude trough minimum and plasmapause move toward a low‐latitude region with day‐night and dawn‐dusk asymmetries and the correlation becomes highest, compared with that under other geomagnetic conditions. Especially, both the features mapped on the ionosphere at a height of 300 km exist near GMLAT in the afternoon‐midnight sectors. This suggests that the midlatitude trough and plasmapause are formed at almost the same location due to an enhanced subauroral polarization stream during the storm main phase.

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied.

Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA), and similar results are obtained from local density and meta-GGA functionals. The coupling is predicted to be ferromagnetic rather than antiferromagnetic, and the bond between the atoms is predicted to be an order of magnitude too strong and approximately an Ångstrøm too short. Explicit, self-interaction correction (SIC) applied to a commonly used GGA energy functional, however, provides close agreement with both experimental data and high-level, multireference wave function calculations. These results show that the failure is not due to a strong correlation but rather the single electron self-interaction that is necessarily introduced in estimates of the classical Coulomb and exchange-correlation energy when only the total electron density is used as the input. The corrected functional depends explicitly on the orbital densities and can, therefore, avoid the introduction of a self-Coulomb interaction. The error arises because of an overstabilization of bonding d-states in the minority spin channel resulting from an overestimate of the d-electron self-interaction in the semilocal exchange-correlation functionals. Since the computational effort in the SIC calculations scales with the system size in the same way as for regular semilocal functional calculations, this approach provides a way to calculate properties of Mn nanoclusters as well as biomolecules and extended solids, where Mn dimers and larger cluster are present, while multireference wave function calculations can only be applied to small systems.

Ab initio study of the structural, electronic, mechanical, dynamical, thermodynamic, linear and nonlinear optical properties of [formula omitted] quaternary alloys

The quaternary alloys BeSiP2xAs2(1−x) with the noncentrosymmetric chalcopyrite structure are studied by means of ab initio density functional theory calculations. The calculations are shown the substitution of Asby P leads to the decrease of the volume of the unit cell and the increase of the energy band gap. Using the Zunger approach, the microscopic origins of the energy band gap bowing are examined in term of volume deformation bVD, charge exchange bCEand structural relaxation bS.The analysis of the total electron density distribution map is shown that the electrons flow from the As, Si and P atoms and accumulate into covalent bonds between the As and Si atoms and between the Si and P atoms. The effect of Pconcentration on the mechanical properties, phonon frequencies and Born effective charges Z∗ of these quaternary alloys are also investigated. The calculated results indicated that these quaternary alloys are mechanical and dynamically stable, have a brittleness character and can be regarded as elastically anisotropic materials. Moreover, the thermodynamic properties of these quaternary alloys including the heat capacity at constant volume CV, the Helmholtz free energy F and entropy S are calculated using the harmonic approximation based on the phonon density of states calculation. Finally, the nonlinear optical coefficient d36 of the quaternary alloys BeSiP2xAs2(1−x) is evaluated and the results confirm that these alloys are remarkable in the nonlinear optics.

Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.

We present a novel method for the computation of well-defined optimized atomic partial charges and radii from the total electron density. Our method is based on a two-step radical Voronoi tessellation of the (possibly periodic) system and subsequent integration of the total electron density within each Voronoi cell. First, the total electron density is partitioned into the contributions of each molecule, and subsequently the electron density within each molecule is assigned to the individual atoms using a second set of atomic radii for the radical Voronoi tessellation. The radii are optimized on-the-fly to minimize the fluctuation (variance) of molecular and atomic charges. Therefore, our method is completely free of empirical parameters. As a by-product, two sets of optimized atomic radii are produced in each run, which take into account many specific properties of the system investigated. The application of an on-the-fly interpolation scheme reduces discretization noise in the Voronoi integration. The approach is particularly well suited for the calculation of partial charges in periodic bulk phase systems. We apply the method to five exemplary liquid phase simulations and show how the optimized charges can help to understand the interactions in the systems. Well-known effects such as reduced ion charges below unity in ionic liquid systems are correctly predicted without any tuning, empiricism, or rescaling. We show that the basis set dependence of our method is very small. Only the total electron density is evaluated, and thus, the approach can be combined with any electronic structure method that provides volumetric total electron densities—it is not limited to Hartree–Fock or density functional theory (DFT). We have implemented the method into our open-source software tool TRAVIS.

Electronic structures and properties of TiAl/Ti2AlNb heterogeneous interfaces: A comprehensive first-principles study

The electronic structures and properties of ten TiAl/Ti2AlNb heterogeneous interfaces with three Ti2AlNb phases (B2, D019, O) and different terminations/boundaries were comprehensively studied via first-principles calculations. Their interfacial bonding features, strength and relative stability are quantitatively and qualitatively revealed by the equilibrium energy, Fermi energy, interfacial energy (γint), electron localization function and bonding charge density (Δρ), respectively. Accordingly, it was revealed by the partial and total electron density of states that the decreasing tendency of the bond strength in the order of Ti-Nb > Ti-Al > Nb-Al at the interfaces was attributed to the electrons hybridization of Ti-d states, Nb-d states and Al-p states. Since the γint decreased in the order of TiAl/B2 > TiAl/O > TiAl/D019, the TiAl/D019 interfaces with the lowest energy was regarded as the most stable phase boundaries and was further validated by the electron back-scattered diffraction analysis. It is found that the D019 phase is dominated at the interface boundaries while the B2 serves as a transition phase distributed on its both sides. On the contrary, the metastable O phase can form in the bulk Ti2AlNb but not at the interface due to their largest distortion when precipitating at the phase boundary. This work provides an insight into the atomic and electronic basis for the bonding and strengthening mechanisms of TiAl/Ti2AlNb heterogeneous interfaces.

Wave Steepening in Ionospheric Total Electron Density due to the 21 August 2017 Total Solar Eclipse

AbstractThis study shows that a supersonic moon shadow of a total solar eclipse can steepen the ionospheric total electron content (TEC) wave on August 21, 2017. A data‐adaptive method named Hilbert‐Huang transform is employed to examine the nonlinear and non‐stationary evolution of the waves. The results show that the TEC wave behaves as a traveling ionospheric disturbance before the totality appearance, turns later into steepening, and breaks eventually. A TEC wave with a period of ∼40 min and wavelength of ∼1,000 km propagates mainly in an east‐southward direction before the totality appearance. The wave amplitude and scales, respectively, increases and reduce by near ∼50% as the moon shadow approaches the western coast of the continental United States. The short‐period TEC waves (period ∼2 min) reveal that the wave may break eventually when the wave gets steeper. The steepness of the TEC wave is reconstructed according to the constructive interference.

First-Principles Calculation of Photoelectric Property in Upconversion Materials through In3+ Doping.

Multicolor turning holds great promise in optical intelligent recognition and optical imaging. Here, Er3+, Yb3+, and In codoped ZnO (Er/Yb/IZO) with a uniform block strucuture is obtained. The doping of In3+ ions enhances the multicolor upconversion luminescence (UCL) intensity of Er/Yb/IZO. Particularlly, the UCL of Er/Yb/I2ZO turns from red through yellow to dominant green emission via increasing density power from 2.54 to 10.19 W/cm2, thus realizing the power sensitiviy. First-principles theory is used to design a In3+, Yb3+, and Er3+ codoped ZnO. The band structure, total density of state and optical coefficient of Er/Yb/IZO have been studied via a generalized gradient approximation within density functional theory (DFT). The potential electron density and total electron density of the O atom increase with In3+ and Er3+/Yb3+ doping, which indicate that substitution of Zn2+ by In3+ and Er3+/Yb3+ generate positive vacancies on the surface. The band gap of Er/Yb/IZO decreases compare with that of pure ZnO. Furthermore, the optical coefficient of In3+ doping is enhanced compare with that of pure ZnO via using DFT calculations.

The Charge State of Pt in Binary Compounds and Synthetic Minerals Determined by X-ray Absorption Spectroscopy and Quantum Chemical Calculations

The binary synthetic compounds of Pt with chalcogens (O, S, Se, Te), pnictogens (As, Sb, Bi), and intermetallic compounds with Ga, In, and Sn of various stoichiometry were studied via X-ray absorption spectroscopy (XAS). The partial atomic charges of Pt in the compounds were computed using quantum chemical density functional theory (DFT) based methods: the Bader (QTAIM) method, and the density-derived electrostatic and chemical (DDEC6) approach. Strong positive correlations were established between the calculated partial atomic charges of Pt and the electronegativity (χ) of ligands. The partial charge of Pt in PtL2 compounds increases much sharply when the ligand electronegativity increases than the Pt partial charge in PtL compounds. The effect of the ligand-to-Pt atomic ratio on the calculated Pt partial charge depended on ligand electronegativity. The DDEC6 charge of Pt increases sharply with the growth of the number of ligands in PtSn (n = 1, 2; electronegativity χ(S) >> χ(Pt)), weakly depends on the phase composition in PtTen (n = 1, 2; χ(Te) is slightly lower than χ(Pt)), and decreases (becomes more negative) with increase of the ligand-to-Pt ratio in intermetallic compounds with electron donors (χ(L) < χ(Pt), L = Ga, In, Sn). According to XANES spectroscopy, the number of 5d (L2,3 absorption edges) and 6p (L1-edge) electrons at the Pt site decreased when ligand electronegativity increased in chalcogenides and pnictides groups. An increase of the ligand-to-Pt ratio resulted in the increase of the Pt L3-edge white line intensity and area in all studied compounds. In the case of chalcogenides and pnictides, this behavior was consistent with the electronegativity rule as it indicated a loss of Pt 5d electrons caused by the increase of the number of ligands, i.e., acceptors of electrons. However, in the case of ligands–electron donors (Te, Sn, Ga, In) this observation is in apparent contradiction with the electronegativity arguments as it indicates the increase of the number of Pt 5d-shell vacancies (holes) with the increase of the number of the ligands, for which the opposite trend is expected. This behavior can be explained in the framework of the charge compensation model. The loss of the Pt d-electrons in compounds with low ligand electronegativity (χ(Pt) > χ(L)) was overcompensated by the gain of the hybridized s-p electron density, which was confirmed by Pt L1 - edge spectra analysis. As a result, the total electron density at the Pt site followed the electronegativity rule, i.e., it increased with the growth of the number of the ligands-electron donors. The empirical correlations between the Pt partial atomic charges and parameters of XANES spectral features were used to identify the state of Pt in pyrite, and can be applied to determine the state of Pt in other ore minerals.

Energetic stability and geometrical structure of variously terminated and N-doped diamond (111) surfaces – A theoretical DFT study

H-, O-, OH- and F-terminated N-doped diamond surfaces are calculated by the density functional theory in the present study. Combined effects of terminating species and substitutional N dopants in the 1st or 2nd carbon layers on several critical features (i.e., bond length, total electron density, bond population, atomic charge, Fukui function, and density-of-states) are systematically studied and discussed. The N dopant presents clear, but local, effects for all the terminating species and dopant positions. The adsorption of any individual species to the N dopant in the 1st carbon layer results in the reduction of adsorption energy (less negative), most probably owing to the full shell structure of this N dopant. The H, OH and F each provides one unpaired electron to occupy the antibonding states within the N–H, N–OH and N–F bonds, making the bonds elongated, reducing the corresponding electron densities and bond populations. On the contrary, the N dopant in the 2nd carbon layer induces slight increment of the adsorption energy for O, OH and F, attributed to the positive atomic charges of neighboring topmost C atoms. Amongst the four adsorbates, the O shows the highest reactivity to either an electrophilic or a nucleophilic attack. Besides, N dopants have slight influences on the reactivity of the adjacent adsorbates. The present results can help to understand some related chemical processes (such as the oxidation and electrochemical analysis) on N-doped diamond films.

1-Isoquinolinyl phenyl ketone as a corrosion inhibitor: A theoretical study

The compound 1-Isoquinolinyl phenyl ketone (1IPK) was studied theoretically as a corrosion inhibitor by quantum mechanics calculations and docking models. Density functional theory (DFT) of B3LYP/6-311G (d,p) and parameterization model 3 (PM3) using the Gaussian-09 and CASTEP programs was also employed to discuss the inhibition ability. Molecular graphic laboratory (MGL) tools program and discovery studio visualizer (DSV) used to estimate the ability for inhibition Acidithiobacillus Ferrooxidans (AF) bacteria, which is responsible for the corrosion. The calculations of physical properties and quantum chemical parameters correlated to the inhibition efficiency and discussed at the equilibrium geometry. The results indicated that the 1-Isoquinolinyl Phenyl Ketone could be adsorbed on the mild steel surface firmly through the nitrogen atom on the isoquinoline rings and the carbonyl group. Besides, the moderate values of parameters describe the low-efficiency of inhibition in acidic and saline medium. Total electron density (TED) and electrostatic surface potential (ESP) Figures showed the active site that is involved in the inhibition processes. In addition, the adsorption types were studied by different parameters.

High‐Density Magnetospheric He+ at the Dayside Magnetopause and Its Effect on Magnetic Reconnection

AbstractObservations from the Magnetospheric Multiscale (MMS) mission are used to quantify the maximum effect of magnetospheric H+ and He+ on dayside magnetopause reconnection. A data base of current‐sheet crossings from the first 2 years of the MMS mission is used to identify magnetopause crossings with the highest He+ concentrations. While all of these magnetopause crossings exhibit evidence of plasmaspheric plume material, only half of the crossings are directly associated with plasmaspheric plumes. The He+ density varies dramatically within the magnetosphere adjacent to the magnetopause, with density variations of an order of magnitude on timescales as short as 10 s, the time resolution of the composition instrument on MMS. Plasma wave observations are used to determine the total electron density, and composition measurements are used to determine the mass density in the magnetosheath and magnetosphere. These mass densities are then used with the magnetic field observations to determine the theoretical reduction in the reconnection rate at the magnetopause. The presence of high‐density plasmaspheric plume material at the magnetopause causes transient reductions in the reconnection rate of up to ∼40%.

Structural, vibrational and electronic properties of D03 FeNi3

The Fe-Ni invar alloys attract the great interest of researchers due to their anomalously low coefficient of thermal expansion for Fe-rich compositions and numerous technological and practical applications. The structural, vibrational and electronic properties of D03 FeNi3 studied using the first-principles plane wave self-consistent method with the Ultrasoft pseudopotential scheme under the framework of DFT. Calculated equilibrium lattice constant and isothermal bulk modulus for D03 FeNi3 presented with the other available results. Existence of imaginary phonon frequencies in the phonon dispersion curves of D03 FeNi3 suggest the dynamical instability of it. Significant contribution of d-electrons to the total electronic density of states is in agreement with the previously reported work. Electronic charge density plots for D03 FeNi3 predict weak metallic bonding between Fe and Ni compared to between Fe-Fe metal atoms. Fermi surface topology exhibit electron and/or hole character at different high symmetrical points of the Brillouin zone based on the crossing of bands at EF in the electronic band structure. Conclusions based on the phonon dispersion curves, phonon density of states, electronic band structure along with the total and projected density of states, electronic charge density and Fermi surface are summarized.

CORRECTION OF PROPERTIES OF MODERN DIESEL FUELS USING ADDITIVES

Creation of high quality diesel fuels for internal combustion engines that meet stringent operational and environmental requirements is currently an urgent task. The most rational way to improve the performance characteristics of diesel fuel, its environmental properties, as well as to reduce losses during its storage, is to use polyfunctional additives. Requirements for the structure of polyfunctional additives are formulated. It is shown that their stabilizing and protective effects are the higher, the greater the value of the dipole moment and total electron density on heteroatoms. Amides and esters of higher aliphatic acids, synthesized from renewable diesel raw materials, as well as molecules of azo compounds including aromatic fragments and electron-donating functional groups, are promising multifunctional additives to diesel fuel.

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition.

The dipole moment of a single water molecule in liquid water has been a critical concept for understanding water's dielectric properties. In this work, we investigate the dipole moment of liquid water through a self-attractive Hartree (SAH) decomposition of total electron density computed by density functional theory, on water clusters sampled from ab initio molecular dynamics simulation of bulk water. By adjusting one parameter that controls the degree of density localization, we reveal two distinct pictures of water dipoles that are consistent with bulk dielectric properties: a localized picture with smaller and less polarizable monomer dipoles and a delocalized picture with larger and more polarizable monomer dipoles. We further uncover that the collective dipole-dipole correlation is stronger in the localized picture and is key to connecting individual dipoles with bulk dielectric properties. On the basis of these findings, we suggest considering both individual and collective dipole behaviors when studying the dipole moment of liquid water and propose new design strategies for developing water models.

Insights into the Chemical Bonding in Microhydrated Protons from Molecular Orbital and Population Analysis Methods

Research works related to investigate molecular electronic structures and thermodynamic stabilities simply by looking into the position of concerned atomic nuclei in the theoretically optimized molecular geometries do not give quantitative picture of the chemical bonding in respect to electron density distributions around atoms and bonds between the atoms. Therefore, total molecular electron density surfaces, and molecular orbitals (MOs) iso-surfaces & contours must be analyzed deeply while interpreting chemical bonds and electronic interactions quantum mechanically. In this paper, how these electron density surfaces (EDSs) actually provide meaningful explanation to the orbital interactions and atomic bonding in microhydrated protons: Hydronium (H 3 O + ), Zundel (H 5 O 2 + ), and Eigen (H 9 O 4 + ), and their overviews are reported briefly. The MOs and Mulliken population analysis methods are used to extract their chemical bond related information from their own DFT derived molecular wavefunctions ( ), and then all the EDSs are examined thoroughly. The MOs analysis reveals that the total molecular electron density surface of each cation defines a closed 3D structural entity plus an exact distribution of electron cloud around the specific bonds, the iso-surface of each MO displays a delocalized type electron density properly along with approximating a region in which bonding electrons are likely to be found and confirming orbital type interactions in atomic bonding, and the contour lines of all the MOs measure the electron amplitudes quantitatively. Additionally, the Mulliken derived partial atomic charge value on each atom of them quantify and compare specific bonding interactions numerically.

Structural and Physical Properties of DyCu, NdAg, LaCd, YIn, ErCu, ErAg, and ErAu Rare-Earth Intermetallic Compounds: Ab initio Investigations Analyzed by Data Mining Technique

In this work, the structural, elastic, mechanical, thermodynamic, and electronic properties of ErCu, ErAg, ErAu, DyCu, NdAg, LaCd, and YIn compounds have been investigated systematically using full-potential linearized augmented plane wave (FP-LAPW) within the density functional theory (DFT). In this approach, the exchange–correlation energy was calculated with generalized gradient approximation (GGA), by Perdew–Burke–Ernzerhof (PBE). We have firstly calculated lattice constants, bulk modulus, elastic constants, and mechanical properties such as Young’s and shear moduli, Pugh factor (B/G), anisotropy constant, and Cauchy pressure, as well as Poisson coefficient. The elastic constants and their related properties verify the criteria of mechanical stability, signifying that these compounds are stable in B2 structure. The ductility of the intermetallics investigated here is evaluated. The obtained values show that ErCu is the most rigid while NdAg the most ductile. The total and partial electron density of states (DOS) were evaluated to offer a detailed explanation of the contribution of atomic orbitals in the energy bands. The thermodynamic properties of ErCu, ErAg, ErAu, NdAg, LaCd, YIn, and DyCu are calculated via the quasi-harmonic Debye model, in which the lattice vibrations are considered. So temperature-dependent parameters such as lattice constant, thermal expansion, and specific heat at constant volume are analyzed. Furthermore, the relationship between several thermo-physical and mechanical properties was discussed and analyzed with data mining techniques. The obtained results confirm that this B2-type of rare-earth intermetallics has very interesting mechanical and thermal properties for structural applications.