CsCl Type Research Articles

Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition

Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations are performed using two methods for the ambient pressure B1 (NaCl type) structure, the general gradient approximation (GGA) and the local density approximation (LDA). Through a systematic comparison with existent experimental data, we find that the first method agrees better with the experiments. In addition, considering other cubic structures previously reported for lanthanide monoxides, as B2 (CsCl type) and B3 (ZnS type), we explore the possibility of the occurrence of pressure-induced phase transitions. Based on the better accuracy of GGA to describe the B1 phase at ambient conditions, we exclusively use GGA for the high pressure study. We find, for the fifteen studied compounds, that, at ambient pressure, the B1 structure is the one with the lowest enthalpy, being therefore the most thermodynamically stable structure. We also determine that, at elevated pressures, all the studied compounds undergo a structural phase transition to the B2 phase. We finally establish the relationship between pressure and volume of the unit cell, along with the associated isothermal equation of state, determining the bulk modulus.

Nature of the bond in intermetallic compounds

By studying 398 binary compounds crystallizing in five different crystal structures, it is shown that atomic radii of the elements RA and RB change to reach a constant radius ratio rA/rB(≡ϒ) in a cubic system. In systems of lower symmetry, a range of ϒ values, each corresponding to a certain axial ratio, is possible. Accurate charge values on atoms in solids are derived from the experimental internal radii rA and rB, using Shannon’s compilation of radii versus charge states for elements. It is found, for the first time, that charge transfer and radii change reverse their direction at the ϒ point. Electronegativity difference relative to its value at the ϒ point is recognized to correctly predict the charge transfer and radii changes with RA/RB. The deduced electronic structure of solids, based on spherical ions carrying partial charges, confirms that the metallic atom-pair bond is a resonating polar covalent bond. Identification of the number of electrons that contribute to cohesion and electrical conduction individually, allows successful prediction of electrical conductivity variation for transition metals and p-elements in the periodic table. From a knowledge of accurate valence of elements and of charge on the atoms, variation in the 197Au isomer shift of the gold compounds of CsCl type structure is predicted. The charges on atoms computed using the Quantum Theory of Atoms in Molecules (QTAIM) technique agree with those obtained in our work for compounds belonging to two of the structure types. For compounds belonging to the other three, the charge values obtained by the two methods do not agree. The disagreement correlates to not reckoning the role of the ϒ point. The effect of ϒ point is so fundamental and universal that most physical properties obtained by the secondary processing of primary DFT data, can be influenced by it.

Physical properties of different polymorphs of sulfur doped ZnO studied in the framework of first-principles approaches

Various physical properties of pure and sulfur-doped zinc oxide in the germanium phosphide (GeP), cesium chloride (CsCl), and nickel arsenide (NiAs) type structures are studied using the first-principles approaches in this research. The structural characteristics of the ZnOS alloys in GeP, CsCl, and NiAs type polymorphs show a slight deviation from Vegard's law, which is consistent with the available literature. It is observed that the electronic band structures of the ZnOS alloys show an exciting impact of sulfur (S) substitution in the ZnO. The ZnOS alloys, in CsCl type structure, display their metallic character. The static dielectric constants of the GeP, CsCl, and NiAs type’s polymorphs demonstrate that with increasing S concentration, polarization is enhanced. Moreover, the CsCl type phase of the ZnOS alloys exhibits the maximum value of the static dielectric constant along with showing metallic character. The optical results highlight the potential of S-doped ZnO in these structures as the highest absorption, reflectivity, and conductivity peaks shift towards low photon energies. The examination of the absorption spectra demonstrates that GeP-type ZnOS alloys are suitable for infrared to visible regime applications. On the other hand, NiAs-type ZnOS alloys are appropriate for use in the visible light regime.

Review: Structural, elastic, and thermodynamic properties of cubic and hexagonal ScxAl1−xN crystals

A review of the structural, elastic, and thermodynamic properties of cubic and hexagonal ScxAl1−xN crystals over the range of possible random alloys is provided. Based on measured and simulated lattice and internal cell parameters of NaCl (B1), CsCl (B2), and α-ZnS (B3) type cubic ScxAl1−xN lattices as well as of β-ZnS (B4), lh-MgO (Bk), and NiAs (B81) type hexagonal ScxAl1−xN crystals, their atomic positions, distances to nearest neighbor atoms, geometric dimensions of crystal cells, mass density, as well as their average bond length and bond angles are presented in dependence on the alloy composition. The understanding gained about the crystal lattices is used to provide a model for the transitions from the β-ZnS to the lh-MgO or NaCl lattice induced by the alloying of AlN with ScN. Based on published data sets of stiffness coefficients, the compliance coefficients, Young's modulus, shear modulus, Poisson's ratio, compressibility, and the sound velocities are presented in relation to the orientation of representative crystal planes and axes for rock salt, layered hexagonal, and wurtzite ScxAl1−xN crystals. Particular attention is paid to the directional anisotropies of elastic properties of the different crystal lattices if Sc atoms substitute an increasing number of Al atoms. Based on sound velocities determined, an overview of the fundamental thermodynamic properties of cubic and hexagonal ScxAl1−xN alloys is provided, such as the Debye temperature, heat capacity, minimum heat conduction, and melting temperature.

Theoretical Investigation of Pressure Dependent Structural and Elastic Properties of MnSi Compound

MnSi is a metallic compound that exhibits a structural phase transition as a function of pressure. At ambient conditions, MnSi has a cubic structure such as NaCl type crystal structure. However, at high pressures, it undergoes a structural phase transition to a CsCl type crystal structure. The pressure-dependent structural phase transition in MnSi has been studied using various experimental and theoretical techniques. In the present work, we have used an efficient inter-ionic potential approach to predict pressure dependent structural phase change and associated volume collapse in MnSi. Therein, the potential includes the long-range Coulomb, van der Waals (vdW) interaction, and the short-range repulsive interaction up to second neighbour ions. It has been demonstrated that the Hafemeister and Flygare approach successfully evaluates the equation of state for change in volume with respect to applied pressure. We have identified a structural phase transition from B1(NaCl) type structure to B2 (CsCl) type structure in this compound. The estimated value of phase transition pressure (Pt) is 42 GPa, which is consistent with the available reported data. The identified first order phase transformation showed a volume collapse of about 10% in the vicinity of transition. In addition, we have also investigated second order of elastic constants for MnSi compound.

The Complex Symmetry Relationships of Methylammonium Hexafluoroantimonates [(CH3)xNH4–x]SbF6 (x = 1–4) with CsCl-Type High-Temperature Structures

The methylammonium hexafluoroantimonates [(CH3)xNH4–x]SbF6 (x = 1–4) were synthesized from the corresponding antimonates by heating in 40 wt % aqueous HF and characterized by single-crystal diffraction. At elevated temperatures, the compounds crystallize in aristotype structures of the CsCl type with practically unrestricted rotational freedom of the ions. Upon cooling, ordered hettotype structures are formed with up to a 144-fold symmetry descent with respect to the parent structure. A detailed account of the complex structural relationships and of the twinning is given.

Dependence of the Atomic Structure of Solid Solutions in the Pd-Cu System Ordered According to the B2 Type on the Composition

Owing to exceptionally high selectivity, membranes based on palladium alloys are widely used for obtaining high-purity hydrogen. An important issue for providing high hydrogen permeability of the membranes is to form the required phase composition. The structural organization of the solid solutions consisting of Cu–36.4 at .% Pd and Cu–50 at .% Pd were studied by X-ray diffraction (XRD), electron diffraction (ED), high-resolution transmission electron microscopy (HRTEM) and energy dispersive X-ray spectroscopy (EDXS). It was found that the former composition can be ordered in the temperature range of 300–400 °C and in the heating (up to 800 °C)–cooling cycle. In the presence of excess Cu atoms (27.2%), this structure can be represented by CsCl type structural units (β-phase) and distributed body center cubic (BCC) copper structural units in the corresponding concentration dose. The formation of a single crystal ordered phase within the mosaic blocks of the disordered phase was established. Experimental evidence was obtained for the separation of the α-phase solid solution in the elemental composition; the very low rate of ordering inherent in this system was attributed to this effect. The hydrogen permeability of a foil of the equiatomic composition was described.

Topological properties of CsCl type superconducting materials

By using the first-principles electronic structure calculation, we have studied electronic band structures and topological properties of CsCl type binary superconductors RuTi and OsTi. Due to the protection of higher crystal symmetry, there are three-dimensional nodal rings around high symmetry points X, Y and Z without spin-orbital coupling (SOC). When SOC is considered, we find the topological phase transition from strong topological insulator phase in RuTi to Dirac semimetal in OsTi. The corresponding surface states are consistent with these nontrivial topologies. We also find strong topological insulator phases near Fermi level in isostructure material MgRh. Based on the topological surface states, the interface of heterostructure of superconductor RuTi (OsTi) and doped topological material MgRh could realize observable topological superconductivity. The nontrivial topological properties in binary superconductors RuTi and OsTi provide us new desirable avenues to study Majorana bound states in vortex cores of topological superconductor.

Discontinuity in the Electronic Structure and Magnetic Order of β-Co1+xGa1-x.

The present work reports on the calculated electronic and magnetic structure of the binary Co-Ga system at high Co content. -CoGa adopts a simple cubic CsCl type structure. Well-ordered CoGa does not exhibit collective magnetism but is a paramagnetic, metallic compound. Neither Co nor Ga deficiency induces magnetic order; however, ferromagnetism is observed for Co-Ga anti-site disorder. The magnetic moment per cell increases by up to approximately 1.2 in the completely disordered body-centered cubic structure. With increasing Co content, CoGa maintains the CsCl type structure and becomes ferromagnetic. Most importantly, a discontinuity of the magnetic order with composition is observed at about 10% excess Co, where a change from a low magnetic moment state to a high moment state is observed. This is accompanied by a change in the electronic structure and transport properties. The discontinuity is forced by the increasing exchange splitting related to the localized moment of the additional Co atoms that replace Ga. Subsequently, the magnetic moment increases continuously up to 2.5 for . For , the structure changes to a face-centered cubic structure with random site occupation and the magnetic moment further increases. Above the magnetic discontinuity, the Curie temperature increases linearly with the Co content from the onset of ferromagnetism, until it reaches its maximum in pure Co.

Theoretical studies of pressure induced structural phase transformation and elastic properties in nickel silicide

In this study, we have explored pressure dependent structural phase transformation and related volume collapse in the vicinity of transition in Nickel Silicide (NiSi) with the help of an effective inter-ionic potential approach. It was observed that by employing an effective interionic interaction approach, which is basically based on phenomenological models of lattice dynamics, includes the long-range Coulomb, van der Waals (vdW) interaction, and the short-range repulsive interaction in the framework of the Hafemeister and Flygare approach. Our results indicate that the material parameters evaluated by such an approach provide a successful evaluation of the equation of state for change in volume with respect to the applied pressure. The estimated value of phase transition pressure (Pt) is 25 GPa for NiSi, which is in line with the information that we have in the literature. This transition corresponds to the transformation of a B1 (NaCl) type structure to a B2 (CsCl) type structure and is a first-order phase transition. This first order phase transformation showed a volume collapse of about 11.44% at 25 GPa for NiSi. Later on, the relationship between pressure and the variation of second-order elastic constants is examined in greater detail.

Pressure dependent structural phase transition and observation of Dirac-like dispersions in CaTe and SrTe

At ambient pressure both CaTe and SrTe are known to exist in NaCl type structure (B1 phase) and undergo structural transition at high pressure to CsCl type structure (B2 phase). Most theoretical studies presented regarding the structural transition from B1 to B2 phase are based upon enthalpy comparisons. In this paper, we have computed elastic constants C11, C12, and C44 for both phases at various pressures and used Born stability conditions to compare the relative mechanical stability of both phases with pressure. The dynamical stability of these structures has been investigated using phonon dispersion calculations at different pressures. Our study finds that phonon dispersion calculations match well with enthalpy based predictions for the transition from B1 to B2 phase. Moreover, the Born stability conditions are necessary but not sufficient conditions to predict the structural stability of a crystal. Both CaTe and SrTe are 3D Dirac metals in the B2 phase and exhibit linear dispersions of electronic states near the Fermi level.

Theoretical investigation of the electronic structure, elastic, dynamic properties of intermetallic compound NiBe under pressure

From the beryllide group, NiBe is a hybrid material of CsCl (B2) type structure and presents a large range of stoichiometry. In this paper, we have studied the structural, electronic, elastic, and dynamic properties of NiBe intermetallic compound under pressure by performing ab initio density functional theory using the Cambridge Serial Total Energy Package (CASTEP). In B2 structure, we have obtained the lattice constant ( $${A}_{\mathrm {0}}$$ ), equilibrium volume ( $${V}_{\mathrm {0}}$$ ), bulk modulus ( $${B}_{\mathrm {0}}$$ ) and its pressure derivative ( $${B}_{0}$$ ’) and elastic constants. We have quantitatively analyzed the band structure and the corresponding density of states (DOS). We have also estimated the mechanical stability and brittle/ductile behaviors of this compound based on the computed elastic constants. It is found that this structure is stable between 0 and 50 GPa pressure for NiBe compound. Finally, the changing degree of anisotropy with pressure was analyzed in three and two dimensions.

The Co–Ni–Zr Phase Diagram in the Zr–ZrCo–ZrNi Region I. Phase Equilibria in the Zr–ZrCo–ZrNi System at Subsolidus Temperature, 900°C, and 800°C

The phase equilibria in the Zr–ZrCo–ZrNi system at subsolidus temperature and at 900 and 800°C were first studied using physicochemical analysis methods, and solidus surfaces and isothermal sections at 900 and 800°C were constructed. Isomorphic Zr2Co and Zr2Ni compounds with a tetragonal crystal structure of AlCu2 (θ) type form a continuous series of solid solutions dividing the Zr–ZrCo–ZrNi system into two subsystems: Zr–Zr2Co–Zr2Ni and ZrCo–ZrNi–Zr2Ni–Zr2Co. The equilibria on the solidus surface of the Zr–Zr2Co–ZrCo–Zr2Ni system and at 900°C differ significantly. This is associated with the Zr3Co-based η phase formed by peritectoid reaction 〈β − Zr〉 + 〈Zr2Co〉 → η at 980°C, being close to theL ↔ θ + β eutectic crystallization temperature (986°C), in the binary Zr–Co system. At 900 and 800°C, the 𝜂 phase dissolves up to 14.5% Ni. The solidus surface of the ternary Zr2Co–Zr2Ni–ZrCo–ZrNi system shows a three-phase equilibrium of the θ phase with the ZrCo (δ) and ZrNi (δ2) phases of the ZrCo–ZrNi quasibinary section: δ + δ2 + θ. The plane of this tie-line triangle extends significantly at 900 and 800°C as the solubility of nickel in the cubic ZrCo-based phase of CsCl type changes. At room temperature, all alloys of the ZrCo–ZrNi–Zr2Ni–Zr2Co subsystem should contain three phases: δ + δ2 + θ. The solidus surface of the Zr–ZrCo ZrNi system is thus completed by surfaces corresponding to the homogeneity regions of the δ, δ2, δ, and β phases, θ + δ + δ2 tie-line triangle plane, and ruled surfaces representing the upper boundary of the two-phase θ + δ2, θ + δ, and θ + δ volumes. At 900 and 800°C, two three-phase equilibria, η + θ + β and δ + δ2 + θ, are observed in the system.

Chemical substitution of Zn in the structure of ordered Cu6Zn2Sb2: A structural and theoretical study

A series of new ternary compounds with composition Cu6-xZn2+xSb2 (0.0 ≤ x ≤ 1.0) are synthesized by high-temperature solid-state method. Phase homogeneity that ranges from Cu5Zn3Sb2 to Cu6Zn2Sb2 [Cu6-xZn2+xSb2 (0.0 ≤ x ≤ 1.0)] is determined by X-ray diffraction technique and energy dispersive X-ray analysis. The structure and stability of ordered Cu6Zn2Sb2 have recently been reported. The atomic ordering of two neighboring elements Cu and Zn has been addressed in the previous report. In this study, two compounds, Cu5Zn3Sb2 and Cu5.5Zn2.5Sb2 that formed due to the specific chemical substitution of Cu by Zn have been structurally characterized. Like Cu6Zn2Sb2, both the compounds adopt TiAl3Ge structure type (P4/nmm (129)). Specific substitution pattern of Zn to Cu site has been confirmed by both neutron diffraction and first principle total energy calculations. The structure of Cu6Zn2Sb2 is viewed as alternating units of Cu2Sb and CsCl type CuZn. For the observed composition range - Cu6-xZn2+xSb2 (0 ≤ x ≤ 1.0), Cu site in CuZn unit is unaffected by chemical substitution, whereas the Cu site in Cu2Sb unit undergoes chemical substitution by Zn.

Investigations of novel polymorphs of ZnO for optoelectronic applications

Being a promising candidate in next-generation optoelectronic applications, the study of new polymorphs of zinc oxide (ZnO) is receiving the great attention of researchers. In this article, we explore optoelectronic properties of seven polymorphs of ZnO such as wurtzite type, sphalerite type, germanium phosphide (GeP) type, 5-5 type, nickel arsenide (NiAs) type, β-beryllium oxide (BeO) type and cesium chloride (CsCl) type by using full-potential linearized augmented plane wave plus local orbital (FP-L(APW+lo)) method within Density Functional Theory (DFT). Tran-Blaha modified Becke-Johnson potential (TB-mBJ) along with Generalized Gradient Approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE) as exchange-correlation has been used for the calculations of electronic and optical properties of seven polymorphs of ZnO. Our band structure calculations reveal the considered polymorphs of ZnO as wide bandgap semiconductors. The calculated band gap values of wurtzite type, sphalerite type, GeP type, 5-5 type, NiAs type, BeO type and CsCl type polymorphs of ZnO are 2.901 eV, 2.679 eV, 2.648 eV, 3.127 eV, 2.986 eV, 3.040 eV and 1.853 eV respectively. The wurtzite type, sphalerite type, 5-5 type, NiAs type, and BeO type polymorphs of ZnO exhibit direct bandgap while GeP type and CsCl type polymorphs show indirect bandgap. The optical spectra of these polymorphs of ZnO reveal different reflection, plasmon energies, optical absorption, and refractive indices are considerably anisotropic and present different values in the x- and z-direction. The z-component of the reflectivity and absorption spectra was found larger than the x-component in wurtzite type, 5-5 type and NiAs type polymorphs of ZnO, showing that large reflectivity and optical absorption along z-axis than the x-axis in these polymorphs. This study is believed to provide an interesting guideline for the low-cost and non-toxic new polymorphs of ZnO in cutting-edge optoelectronic applications.

Novel topological nodal lines and exotic drum-head-like surface states in synthesized CsCl-type binary alloy TiOs

Very recently, searching for new topological nodal line semimetals (TNLSs) and drum-head-like (DHL) surface states has become a hot topic in the field of physical chemistry of materials. Via first principles, in this study, a synthesized CsCl type binary alloy, TiOs, was predicted to be a TNLS with three topological nodal lines (TNLs) centered at the X point in the kx/y/z = π plane, and these TNLs, which are protected by mirror, time reversal (T) and spatial inversion (P) symmetries, are perpendicular to one another. The exotic drum-head-like (DHL) surface states can be clearly observed inside and outside the crossing points (CPs) in the bulk system. The CPs, TNLs, and DHL surface states of TiOs are very robust under the influences of uniform strain, electron doping, and hole doping. Spin-orbit coupling (SOC)-induced gaps can be found in this TiOs system when the SOC is taken into consideration. When the SOC is involved, surface Dirac cones can be found in this system, indicating that the topological properties are still maintained. Similar to TiOs, ZrOs and HfOs alloys are TNLSs under the Perdew-Burke-Ernzerhof method. The CPs and the TNLs in both alloys disappear, however, under the Heyd-Scuseria-Ernzerhof method. It is hoped that the DHL surface property in TiOs can be detected by surface sensitive probes in the near future.

A Novel Ternary Ordered Intermetallics Cu3znsb As Anode for Sodium-Ion Storage

Among the high capacity anodes, antimony (Sb) shows a high theoretical capacity of 660 mAh/g by forming Na3Sb, safer working potential and less volume expansion compared to graphite anodes for Na-ion batteries(NIBs) [1]. Sb-based intermetallic systems can actively take part in sodiation /de-sodiation reaction. The relatively small volume change during charge-discharge reactions makes them promising anodes for Na-ion batteries. Cu2Sb has extensively been studied as intermetallic Sb-based anode for Na-ion storage. The anodes are capable of transferring three electrons in the redox reaction giving rise to a capacity of 250 mAh/g which is closely 77% of its theoretical capacity [2]. In this study, a ternary intermetallic Sb-based alloy Cu3ZnSb has been investigated to attain better electrochemical performance. Ternary Cu3ZnSb crystallises in tetragonal space group P4/nmm (129) with lattice parameters a = 4.2171 (3) Å and c = 8.6925 (11) Å [3]. The structure is built up with [Cu3Sb] slabs that correspond to the unit cells of Cu2Sb and planer 44 nets of Zn atoms. The planar nets of Zn atoms are interspersed between two adjacent [Cu3Sb] slabs. The structure of Cu3ZnSb can be viewed as stacking of Cu2Sb-unit cells interleaved with CsCl type b’-brass (CuZn) layers along c-direction (Figure 1a). Ternary Cu3ZnSb anodes exhibit an initial discharge capacity of 323 mAh/g when cycled at a rate of 0.05C in the voltage range of 0.005 – 2 V (Figure 1b). The average voltage can be calculated as 0.4 V with respect to Na/Na+. Although, the discharge capacity fades in the initial cycles, from the 6th cycle onwards a reversible capacity of 56 mAh/g has been observed for the pristine material. References Darwiche , C. Marino , M. T. Sougrati , B. Fraisse , L. Stievano and L. Monconduit, J. Am. Chem. Soc. , 2012,134, 20805 – 20811.Baggetto , E. Allcorn , R. R. Unocic , A. Manthiram and G. M. Veith, J. Mater. Chem. A , 2013, 1, 11163 - 11169.Misra, B. Koley, S. Chatterjee, S. Mallick, and P. P. Jana Inorg. Chemi. 2018 , 57 (19), 11970-11977. Figure 1

Diffusion-Limited Formation of Nonequilibrium Intermetallic Nanophase for Selective Dehydrogenation

Nonequilibrium intermetallic phases in the nanoscale were realized by diffusion-controlled solid-state transformation, forming SiO2 supported NPs with Pd core and a CsCl type Pd1M1 shell, where M is Sn or Sb. The core-shell geometry is identified from scanning transmission electron microscopy and infrared spectroscopy and the crystal structure is confirmed from in situ synchrotron X-ray diffraction and X-ray absorption spectroscopy. The highly symmetric Pd1M1 intermetallic phase has not been reported previously and contains catalytic ensembles with high selectivity toward dehydrogenation of propane. The kinetically limited solid-state reaction is generally applicable to nanoparticle synthesis and could produce materials with desired structures and properties beyond conventional structural limits.

High pressure structural stability of ThN: ab-initio study

The high pressure structural stability of thorium nitride (ThN) has been examined through first principle total energy calculations. The structural sequence predicted through present theoretical simulation is NaCl type structure (B1) to tetragonal phase (B10) to CsCl type (B2) phase with corresponding transition pressures ∼75 GPa and 120 GPa, respectively. The B1 → B10 transition with volume discontinuity of ∼10% is found to be of first order type, whereas, the B10 → B2 displays second order nature. The predicted high pressure structural sequence in ThN is different from those reported in earlier works [Gupta and Singh, Sol. State Sci., 2010 and Modak and Verma, Phys. Rev. B 2011]. The pressure induced phase transition sequence so obtained is further supported by examining the mechanical and phonon stability of the predicted structures in their structural stability regime. Also, the activation barrier for B1 to B10 transition determined from the calculated Bain path at the transition pressure turns out to be ∼0.75eV/f.u.(72.36 kJ/mol).

The magnetic, structural properties and magnetocaloric effects of Fe-Mn-Al alloys

• The magnetocaloric effects of Fe-Mn-Al alloys were investigated. • The Curie temperature can be tuned from 288 K to 340 K. • The alloys have large RC of 253 J/kg, Δ T FWHM of 108 K and great corrosion resistance of E corr = −0.4712 V. The Fe 15− x Mn 40 Al 45+ x ( x = 0, 1, 2 and 3) and Fe 15 Mn 40− y Al 45+ y ( y = 1, 2 and 3) alloys were prepared by arc melting and annealed at 1000 °C for 7 days. The microstructure and magnetic properties are characterized by XRD and VSM. Corresponding corrosion potential and hardness are measured by electrochemical workstation and Vickers hardness tester. All samples have CsCl type Cubic structure. And for Fe 15 Mn 40− y Al 45+ y alloys, with increasing Mn content, the lattice parameters increase from 2.9613 Å to 2.9678 Å, while the curie temperatures can be tuned from 288 K to 330 K. As for Fe 15− x Mn 40 Al 45+ x alloys, the curie temperatures rise from 315 K to 340 K with lattice parameters increasing from 2.9658 Å to 2.9689 Å. The peak values of magnetic entropy change under 5 T are −2.4 and −3.1 J·kg −1 K −1 for Fe 15 Mn 40 Al 45 and Fe 14 Mn 40 Al 44 respectively. The values of refrigerant capacity power are 223.4 and 232.5 J·kg −1 under 5 T. The Arrott plots are also employed to investigate the magnetic phase transition, showing all samples undergo second order ferro-paramagnetic phase transition. Furthermore, these alloys have good hardness and corrosion resistance properties. The potential applications of these alloys as magnetic refrigerant will be also discussed in this paper.