Electronic, magnetic, elastic and thermodynamic properties of Cu2MnGa

• It is the first attempt to predict a variety of crystal properties of Cu2MnGa.
• Cu2MnGa shows magnetism and hence can prove to be important in modern technology.
• Cu2MnGa is ductile and hence can attract attention of scientists and technologists.

The full-potential linearized augmented plane wave method in the stable Fm-3m phase has been implemented to investigate the structural, elastic, magnetic and electronic properties of Cu2MnGa. The optimized equilibrium lattice parameter in stable phase is found to be 5.9495 Å. By the spin resolved density of states calculations, we have shown that the exchange splitting due to Mn atom is the main reason of ferromagnetic behavior of Cu2MnGa. The absence of energy gap in both the spin channels predicts that the material is metallic. The total and partial density of states, elastic constants, Shear, Bulk and Young’s moduli, Zener isotropy factor, Cauchy pressure, Pugh's ductility, Kleinman parameter and Poisson's ratio are reported for the first time for the alloy. Cauchy's pressure and Pugh's index of ductility label Cu2MnGa as ductile. Cu2MnGa is found to be ferromagnetic and anisotropic in nature. The quasi-harmonic approximations have been employed to study the pressure and temperature dependent thermodynamic properties of Cu2MnGa.