Enthalpies Of Formation Research Articles

Thermodynamic functions and parameters of sorption from flue gases (CO2,SOx,NOx) by Khekordzula clinoptilolite

Generation during the production process and emissions into the atmosphere with flue gases (CO2,SOx,NOx) cause the “greenhouse effect” and the problem of global warming. Despite the existing practice of using zeolite as an adsorbent for a number of gases in projects such as Carbon Capture, Utilization and Storage to prevent climate change, the thermodynamic functions and parameters of the zeolite tuff containing the mineral Khekordzula clinophtholite in the inner Kartli region of Georgia are unknown and have not been studied. According to the research data, the corresponding thermodynamic parameters were determined, namely the enthalpy of formation of the mineral clinophthylolite in the Khekordzula zeolite tuff ΔfH2980=−39,825.838kj·mol−1, Gibbs energy ΔfG2980=−36,734.784kj·mol−1, entropy S2980=−10.373j·K·mol−1; Dehydration and as well as physical sorption (CO2, SOx, NOx) start parameters: temperature T=352.90K, pressure P=6.84mmHg. The thermodynamic parameters of the Khekordzula natural clinoptilolite tuff, taking into account its basic mineralogical composition, were determined: ΔfH2980=−30,403.76kj·mol−1; ΔfG2980=−29,963.01kj·mol−1; S2980=−1.48j·K·mol−1; T=374.22K, P=0.0003mmHg. It has been confirmed that chemisorption (CO2, SOx, NOx) by Khekordzula clinophthylolite should begin at temperatures above 2000 K. The results of the conducted studies make it possible to evaluate the prospects of using Khekordzula and natural zeolites of similar composition as an adsorbent for harmful industrial gases, which will help plan and implement effective solutions to environmental problems.

Predicting the solid solution structure preference of multi-component alloys

High-entropy alloys (HEAs) provide limitless opportunities to enhance material performance while predicting the thermodynamic properties and the structures rapidly within HEAs remain challenging. Herein, a new method (M2FEn) for rapidly predicting the formation enthalpies is provided. In contrast to Miedema's semi-empirical methodology, which solely calculates the mixing enthalpy, the M2FEn is capable of calculating the formation enthalpies of various solid solution structures, and by ordering these enthalpies, one can determine the preferred solid-solution structure for the single-phase alloy. The predicted structures using M2FEn are in line with first-principles calculations. The effectiveness of different extrapolation models for formation enthalpy has been assessed. The M2FEn with the Ouyang extrapolation model and the regular solution model have achieved a prediction accuracy of 95.8% and 95.4%, respectively for single-phase HEAs that were experimentally prepared. 28 common HEA elements were selected as the chemical space, and the formation enthalpies of all binary, ternary, quaternary, quinary and senary alloys, a total of 499149 various alloys were calculated by M2FEn. It is found that the BCC structure ratio increases with the increase of the principal element of the alloy. The M2FEn should potentially accelerate the development of novel, high-performance HEAs, enabling more efficient and cost-effective materials design processes.

Thermodynamics of gaseous strontium and calcium cerates studied by Knudsen effusion mass spectrometry and estimation of relative electron ionization cross-section for CeO2(g).

Ceria-based systems are of great interest because of their unique properties. Such systems may be used as anode materials for SOFCs or in oxygen sensors. Theexploitation of these materials often requires high temperatures. In such conditions, the partial or complete evaporation of materials is possible. Therefore, knowledge of the values of partial pressures and thermodynamic properties is essential to predict and/or prevent possible consequences and accidents. Knudsen effusion mass spectrometry was used to determine partial pressures of vapor species over the SrO-CeO2 and CaO-CeO2 systems. Measurements of partial pressures were performed with a MS-1301 mass spectrometer. Vaporization was carried out using molybdenum or tungsten effusion cells. A theoretical study of gaseous strontium and calcium cerates was performed by several quantum chemical methods: density functional theory (DFT) M06, DFT PBE0, and MP2. The minimum value of relative electron ionization cross-section for CeO2 was estimated. In the temperature range of 2218-2249 K above the SrO-CeO2 system and of 2128-2208 K above the CaO-CeO2 system, gaseous M, MO, MO, CeO2, O, O2 and MCeO3 (M = Sr, Ca) were found. Energetically favorable structures of gaseous SrCeO3 and CaCeO3 were found, and vibrational frequencies were evaluated in the "rigid rotor-harmonic oscillator" approximation. On the basis of the equilibrium constants of gaseous reaction MO + CeO2 = MCeO3, the standard formation enthalpy of gaseous SrCeO3 (-913 ± 26 kJ/mol) and of gaseous CaCeO3 (-917 ± 26 kJ/mol) at 298 K were determined. The estimated value of relative electron ionization cross-section for CeO2 is in agreement with the general rule applicable for dioxides. The stability of SrCeO3 and CaCeO3 gaseous species was confirmed by KEMS. Gas-phase reactions involving gaseous SrO (CaO) and CeO2 with gaseous SrCeO3(CaCeO3) were studied. Enthalpy of formation reaction of gaseous SrCeO3(CaCeO3) from gaseous SrO (CaO) were evaluated theoretically, and the obtained value is in agreement with the experimental one.

Estimated enthalpy of formation of N-[3-(Dimethylamino)propyl] hexadecanamide by experimental approach

Estimated enthalpy of formation of N-[3-(Dimethylamino)propyl] hexadecanamide by experimental approach

Predicting Hydrocarbon Strain Energy via a Group Equivalent Machine Learning Approach.

Strain energy is a fundamental measure of the steric and configurational properties of organic molecules. The ability to estimate strain energy through quantum chemical simulations requires at minimum the knowledge of an initial set of nuclear coordinates. In general, such knowledge is not categorically known when screening or generating large numbers of molecule candidates in the context of molecular design. We present a machine learning approach to predict hydrocarbon strain energies using Benson group equivalents. A featurization strategy is crafted by concatenating the molecule group equivalent counts with easily computable molecular fingerprints. The data are obtained from electronic structure calculations we performed on a set of 166 previously synthesized strained hydrocarbons. These data are provided and include gas phase enthalpies of formation and associated optimized atomic coordinates. The strain energy prediction accuracy of several statistical learning methods is evaluated, and their respective merits and limitations are discussed.

Thermochemical and kinetic study of the recombination and dissociation reactions R + Br (+M) ⇄ RBr (+M) (R = CH3, CH2Cl, CHCl2, CHClBr, CH2Br and CHBr2)

The kinetics of the recombination and thermal dissociation reactions R + Br (+M) ⇄ RBr (+M) with R = CH3, CH2Cl, CHCl2, CHClBr, CH2Br and CHBr2 were theoretically studied over wide temperature and pressure ranges employing unimolecular reaction rate theory combined with potential energy surfaces derived at the ab initio G4//B3LYP/6-311++G(3df,3pd) level. The resulting rate constants are in good agreement with the available experimental information. Rate constant values for the reactions of CH2Cl, CHCl2, CHClBr, CH2Br and CHBr2 radicals with Br atoms are for a first time reported. Standard enthalpies of formation for the above and related molecules have been calculated.

Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications

Alkali metals at the A site, coupled with rare earth transition metals featuring partly filled 4f and d orbitals at B and B’ sites in A2BB’O6 structure of double perovskites, induce complex d-f electron interactions. Present study explores the rare earth-based double perovskites Ba2NdNbO6 and Ba2NdTaO6, investigating their structural, optoelectronic, magnetic, and thermoelectric characteristics using first principles method. Computational analyses confirm the stable cubic symmetry and ferromagnetic ground state of both compounds. Negative formation enthalpies underline their thermodynamic stability. Spin polarized electronic band structures reveal direct–indirect degeneracy near the Fermi level, dominated by Nd-4f electrons. Optical investigations indicate absorption onset edges at 4.0 eV and significant absorbance peaks in the 6–10 eV range. Furthermore, the investigation into thermoelectric figure of merit reveals capability of Ba2NdNbO6 and Ba2NdTaO6 to efficiently convert heat energy in thermoelectric devices. These findings provide information for potential applications of investigated compounds in thermoelectric (TE) and optoelectronic devices; e.g., in optical absorbers, TE coolers and generators, and photonic devices.

First-principles calculations to investigate physical properties of TM(WB)2 (TM=Fe, Co, Ni) borides

In this work, the effects of pressure on the formation enthalpy, elastic constants, elastic modulus, electronic density of states and elastic anisotropy of Fe(WB)2, Co(WB)2, Ni(WB)2 borides were investigated by first-principles calculation. The plasticity of Fe(WB)2 in 90 GPa is due to the other two, while the strength and hardness of Co(WB)2 are better and all three borides show anisotropy at 0–90 GPa. Ab initio molecular dynamics was used to predict the structural stability properties of three borides at 1500 K. The quasi-harmonic approximation and the quasi-static approximation were respectively used to study the thermodynamic properties and the mechanical properties at finite temperatures of borides. At 1500 K, the Young's modulus of the three borides from largest to smallest is Fe(WB)2 (468.02 GPa) > Co(WB)2 (461.29 GPa) > Ni(WB)2 (417.41 GPa). In addition, calculations of optical properties show that Ni(WB)2 has a high reflectivity in the low energy range.

The physical properties of crystalline iron-rich silicides

The formation enthalpy, electronic structure, lattice dynamics and elasticity of several complex ordered iron-rich silicides (Fe11Si5, Fe13Si3, Fe17Si12 and Fe24Si5) are calculated from the first-principles calculations. It is found that the Debye temperature ΘD of the system decreases with the increase of the ratio of the number of iron atoms to the number of silicon atoms in the same structure. The softening of low-energy acoustic phonons is more obvious with the increase of iron atoms. The elastic constants C11 and C44, Young's modulus E and shear modulus G of the system decrease with the increase of iron atoms. An anomalous phenomenon occurs in the high frequency region of Fe24Si5. The contribution of Fe1 atoms with smaller magnetic moment to the phonon density of states is much larger than that of the Si and other Fe atoms. This indicates that the local metal bond strength between Fe1-Fe1 atoms is stronger.

Investigation of thermodynamical stability and generation of large half-metallic gap along with optical properties in N-doped YHfO3 (YHO) (Y = Ca, Sr, and Ba) perovskite materials by first principle calculations

Considerable energy gap (Eg) in insulating channel, high spin-filtering, significant mean free path, and high magnetic transition temperature (TC) escalate half-metallic (HM) ferromagnetic (FM) materials very enticing for spintronic applications. Herein, ab-initio calculations have been executed comprehensively to inquest the structural, thermodynamical, electronic, magnetic, and optical properties of pure as well as nitrogen (N)-doped YHfO3 (YHO) (Y = Ca/Sr/Ba) materials with one N atom added at one of the oxygen (O) site. First, the thermodynamical stability of both bulk and doped YHO systems has been examined by estimating the formation enthalpies (ΔHf) by Convex Hull analysis, which confirms the practical realization of these materials on experimental grounds. Moreover, mechanical stability of these systems is affirmed by estimating the necessary elastic constants and respective parameters. Strikingly, all doped systems possess complete (100%) splitting in spin↑ and spin↓ channels at Fermi level and depict HM FM character with significant Eg of 3.31, 3.49, and 3.24 eV in spin↓ channels for CaHO (CHO), SrHO (SHO), and BaHO (BHO) systems, respectively. It is also found that N 2p orbitals are totally responsible for the emergence of metatallicity and magnetic character in all these doped structures. Moreover, the ground state long range FM stability between two added N atoms in doped systems is affirmed by computing the difference of total energies of FM and anti-ferromagnetic (AFM) spin ordering (ΔE) along with estimated TC at different distances. Lastly, it is found that N-doped systems have a lower optical energy loss than pristine YHO systems in the incident photon energy range of 0-50 eV. Hence, the present study proposes that an unconventional doping approach with intrinsically non-magnetic element in a variety of YHO perovskite systems could be a useful method to alter their various physical properties and forecast their potential applications in the development of novel spintronic and optoelectronic devices.

Effect of cyclodextrin modification on complexation thermodynamics with hexadecyltrimethylammonium cation with emphasis on subsequent surfactant micellization

Surfactant-cyclodextrin based complexes, are ideal guest-hosts for fundamental studies since both surfactant hydrophobic region with head group, and cyclodextrin cavity can be systematically varied. This allows, better understanding of the contributions that different chemical entities do to the stabilization of the complex and subsequent surfactant micellization. We studied systematically the interaction of hexadecyltrimethylammonium bromide (▪) with native α-, β- and γ-CDs, 2-hydroxypropylated and methylated α- and β-CDs, using isothermal titration calorimetry (ITC), measuring below critical micellization concentration (CMC) at least at three temperatures in the range (288.15 to 318.15) K. Data were treated simultaneously allowing the estimation of thermodynamically consistent temperature dependences of the equilibrium constant, the enthalpy and heat capacity for the inclusion complex formation. The data for cation/CD interaction were analysed mostly by the sequential binding model with 1:1 and 1:2 (cation:CD) stoichiometries, while some cation-CD combinations were examined using only 1:1, or more complicated 1:1, 2:1 and 2:2 stoichiometries. Thermodynamic quantities for complexation are discussed in terms of structural features, their temperature dependence with previous literature being examined. The shift of the CMC in presence of CDs was calculated founding large discrepancies with data in the literature. An extended mass-action chemical equilibrium model is proposed including free surfactant, free CD, complexes of the above mention stoichiometries, also including micelle, surfactant-cyclodextrin complexes of higher order stoichiometry, similar to that found for sodium dodecylsulfate-CDs systems. The new model provides a qualitative match with our own calorimetric titration curves measured above CMC for all studied ▪/CD combinations, and matches quantitatively with literature CMC values.

A first-principles investigation of Ba2CaTeO6 and Ba2CaWO6 compounds for thermoelectric and optoelectronic applications

Herein, structural, optoelectronic, and thermoelectric characteristics of Ba2CaTeO6 and Ba2CaWO6 oxides double perovskite have been evaluated by first-principles calculations. Enthalpy of formation and tolerance factor are computed to ensure the respective structural and thermodynamical stability. Ba2CaTeO6 and Ba2CaWO6 have mBJ computed bandgaps of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric constants (ԑ1(ω) & ԑ2(ω)) and other related parameters are computed. The thermoelectric (TE) parameters were examined using the BoltzTraP package. The ZT values of Ba2Ca(Te/W)O6 at 450 K are 0.76/0.79, respectively. The outcomes of the Ba2CaTeO6 and Ba2CaWO6 double perovskite show that these materials are potential contenders for UVbased optical and various TE gadgets.

X[formula omitted]CoH[formula omitted] (X = Ca, Sr) for hydrogen storage: First-principles computations

The structural, electronic, elastic, optical, phonon, and thermo-physical properties of the tetragonal X2CoH5 (X = Ca, Sr) hydrogen storage compounds were thoroughly examined using first-principles calculations. The negative formation enthalpies (−76.03 kJ/mol.H2 for Ca2CoH5 and −72.55 kJ/mol.H2 for Sr2CoH5) highlight the structural stability of these materials. Phonon calculations revealed no imaginary frequency modes, confirming the dynamic stability of X2CoH5. The mechanical stability of Ca2CoH5 and Sr2CoH5 was evidenced by the compliance of the elastic constants with Born stability criteria. The electronic band structure indicates that Ca2CoH5 and Sr2CoH5 are direct bandgap semiconductors with narrow bandgaps of ∼0.27 and 0.34 eV, respectively. The appraisal of Poisson’s ratio (ν = 0.22 for X = Ca and 0.23 for Sr) and Pugh’s ratio (B/G = 1.47 for X = Ca and 1.56 for Sr) suggests that both metal hydrides exhibit brittle mechanical behavior. Moreover, 3D plots of Young’s modulus (E), shear modulus (G), linear compressibility (β), and Poisson’s ratio (ν) uncover anisotropy within X2CoH5. The hydrogen storage capabilities were scrutinized, and the present materials feature excellent volumetric hydrogen density (95.65 gH2l−1 for Ca2CoH5 and 80.24 gH2l−1 for Sr2CoH5), moderate gravimetric hydrogen density (3.38 wt% for Ca2CoH5 and 2.06 wt% for Sr2CoH5) and high hydrogen desorption temperature (584 K for Ca2CoH5 and 558 K for Sr2CoH5). Notably, the obtained volumetric hydrogen densities are in line with the volumetric capacity criteria set by the U.S. Department of Energy (DOE) for 2025. Finally, the optical and thermo-physical characteristics of X2CoH5 compounds were also investigated in this work.

Exploring the physical properties of novel double perovskites A2InAsO6 (A=Sr, Ba) for renewable energy applications: Ab-initio calculations

Nowadays, double perovskites for renewable energy are emerging materials because of their interesting properties such as simple and stable crystal structure. In our study, we theoretically explored the optoelectronic along with mechanical and thermoelectric characteristics of A2InAsO6 (A = Sr, Ba) using density functional theory and semi-classical Boltzmann theory followed by WIEN2k code. The thermodynamic and structural stabilities are determined based on the cohesive energy, enthalpy of formation and tolerance factor. The ductile and brittle behaviour has been checked by Pugh's ratios. The measured values of narrow direct energy band gaps are 0.70 eV for Sr2InAsO6, and 0.18 eV for Ba2InAsO6 with TB-mBJ approximation. These compositions are potentially used in optoelectronic applications because their electronic characteristics are tuneable. In the energy range 0–12 eV, the compositions under consideration exhibit a single-peaked response while the replacement of cation Sr with Ba caused a shift in optical structures towards lower energies. These compositions are also suitable for thermoelectric systems as they possess high values of the figure of merits at room temperature and the measured values 0.049 eV for Sr2InAsO6, and 0.10 eV for Ba2InSbO6 are recorded.

First-principles study of NbC/Nb interface stability and electronic structure

The NbC/Nb composite layer can be fabricated on the surface of refractory metal Nb by in-situ hot pressure diffusion method. The interface bonding, coherent mismatch and stability of the NbC/Nb microphase interface should be valued because they are important for the improvement of the properties of the composite layer. This study investigated the interactions between atoms at the NbC/Nb interface, considering the first-principles approach of density functional theory. Six interface models were constructed, and the density of states, work of adhesion, formation enthalpy, Mulliken analysis and charge density were mainly analyzed when the NbC/Nb interface was Nb terminal and C terminal respectively. The Nb(100)-NbC(001)C interface exhibited the lowest density of states at the Fermi energy level, the largest adhesion work (0.84 J/m2) and the smallest formation enthalpy. In the interface of Nb(100)-NbC(001)C, Nb and C form a covalent bond, which has the largest number of layouts and the shortest bond length, showing strong stability that cannot be easily broken.

Computational insights into the multifunctional properties of Li2AgBiX6 (X=Cl, Br, I) double perovskite materials

We investigate the potential of Li2AgBiX6 (X = Cl, Br, I) double perovskites for optoelectronic and transport applications using density functional theory. Structural stability is confirmed through lattice constant, tolerance factor, and formation enthalpy calculations. Using the HSE-06 functional, we determine indirect bandgaps of 1.78, 1.76, and 0.92 eV for Cl, Br, and I compositions, respectively. Maximum optical absorption occurs in the visible region, supporting their potential in optoelectronic devices. Spectroscopic limited maximum efficiency calculations reveal Li2AgBiI6 as the most efficient (29.3 %) due to higher absorbance. We evaluate thermoelectric properties using the Boltzmann semi-classical approach and assess mechanical stability through elastic constants. Thermodynamic properties, including Debye temperature and melting point, are calculated. Magnetic property calculations indicate zero magnetic moment. The comprehensive analysis of structural, electronic, optical, transport, elastic, thermodynamic, and magnetic properties provide valuable insights into these promising double perovskite materials for various applications.

First-principles study of the stability and mechanical properties for binary Mo–Re alloys

Mo–Re alloys are highly suitable as core materials in nuclear reactor applications due to their excellent radiation resistance, high melting point, superior mechanical strength, and low neutron absorption characteristics. In this study, we investigate the stability and mechanical properties of eight Mo–Re alloys by first-principles calculations, including Re24Mo5, ReMo3-1, ReMo3-2, Re3Mo2, ReMo, Re3Mo-1, Re3Mo-2, Re3Mo-3. The results of formation enthalpy, elastic stability criteria and phonon dispersion curves indicate that all Mo–Re alloys are stable except for the ReMo3-2. Subsequently, the mechanical parameters of the remaining seven Mo–Re alloys, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, B/G ratio, and anisotropy index are investigated. The bulk modulus of Re24Mo5 is the highest, at 344.597 GPa, the Young's modulus and shear modulus of Re3Mo-3 are the highest, measuring 390.617 GPa and 149.294 GPa, respectively. Furthermore, all Mo–Re alloys exhibit ductile characteristics. This study is of great significance for the selection of suitable Mo–Re alloys with sufficient mechanical strength for use as core materials.

Study of mechanical, optoelectronic, and thermoelectric characteristics of Be/Mg ions Based double perovskites A2FeH6 (A= Be, Mg) for hydrogen storage applications

This study addresses the hydrogen storage capabilities and mechanical, optoelectronic, and thermoelectric features of double perovskite hydrides A2FeH6 (A = Be, Mg). The structural aspects suggest the cubic symmetry of studied hydrides. The formation enthalpy value calculation has confirmed the structures' thermal stability. The gravimetric ratios of Be2FeH6 and Mg2FeH6 hydrides are 7.50 wt% and 5.43 wt%, respectively. The desorption temperatures are predicted to be 230.32 K and 208.67 K, respectively. The mechanical and thermophysical characteristics have been elaborated, which demonstrate mechanical stability, higher stiffness, ductile behavior, and higher temperature stability of both materials. The examined electronic properties have revealed band gap values of 2.89 and 3.08 eV, respectively. The optical properties have been assessed to predict the appropriateness of these hydrides for deployment in photovoltaic systems. The thermoelectric characteristics have been evaluated to examine the carrier transport mechanism and efficiency for converting heat into electricity. Finally, the investigated properties and hydrogen storage capacity of these compounds suggest that they are suitable for hydrogen storage and have the potential to play a key role in many energy generation applications.

Thermodynamic Exercises for the Kinetically Controlled Hydrogenation of Carvone

Carvone belongs to the chemical family of terpenoids and is the main component of various plant oils. Carvone and its hydrogenated products are used in the flavouring and food industries. A quantitative thermodynamic analysis of the general network of carvone hydrogenation reactions was performed based on the thermochemical properties of the starting carvone and all possible intermediates and end products. The enthalpies of vaporisation, enthalpies of formation, entropies and heat capacities of the reactants were determined by complementary measurements and a combination of empirical, theoretical and quantum chemical methods. The energetics and entropy change in the hydrogenation and isomerisation reactions that take place during the conversion of carvone were derived, and the Gibbs energies of the reactions were estimated. It was shown that negative Gibbs energies are recorded for all reactions that may occur during the hydrogenation of carvone, although these differ significantly in magnitude. This means that all these reactions are thermodynamically feasible in a wide range from ambient temperature to elevated temperatures. Therefore, all these reactions definitely take place under kinetic and not thermodynamic control. Nevertheless, the numerical Gibbs energy values can help to establish the chemoselectivity of catalysts used to convert carvone to either carvacarol or to dihydro- and terahydrocarvone, either in carvotanacetone or carveol.

Structure and Stability of Charge-Coupled Lanthanide-Substituted Ca10(PO4)6F2 as a Potential Fluoride Bearing Nuclear Waste Form.

The structure and stability of charge-coupled lanthanide-substituted Ca10(PO4)6F2 as a potential fluoride-bearing nuclear waste form for the back-end fuel cycle of Gen-IV molten salt reactor have been studied in detail. Here, calcium fluorapatite (CaFAp) as a model structure was taken for incorporation of trivalent lanthanides (Lns, La-Lu except Pm) in a charge-coupled fashion, i.e., 2Ca2+ = Na+ + Ln3+. In these fluorapatite phases, Na+ is substituted exclusively at nine coordinated sites, Ca1, while Ln3+ is preferentially substituted at seven coordinated sites, Ca2. These compositions are further characterized for the local structure by Fourier transform infrared (FTIR) and Raman spectroscopy. Thermal expansion was measured by high-temperature X-ray diffraction (XRD) and the instantaneous thermal expansion coefficient correlates well with the unsubstituted CaFAp. The heat capacities of these solids were measured by differential scanning calorimetry and drop calorimetry, whereas enthalpies of formation were obtained by high-temperature oxide melt solution calorimetry. The thermodynamic analysis demonstrated that lanthanides having ionic radii closure to Ca2+ (Sm3+ and Gd3+) imparted higher thermodynamic stability to the substituted CaFAp as compared to that of other Ln3+. According to structural and thermodynamic investigations, entropy-stabilized fluorapatite waste from NaPr0.125Nd0.125Sm0.125Eu0.125Gd0.125Tb0.125Dy0.125Ho0.125Ca8(PO4)6F2 (WF-Ln) was successfully synthesized for the first time. Furthermore, electron beam irradiation studies probed by XRD, FTIR, Raman, and X-ray absorption (XAS) spectroscopy implied the radiation resistance nature of this substituted CaFAps up to 20 MGy.