Prediction Study of Structural, Elastic, and Thermal Properties under the Pressure Effect of CuMnPt6

The structural, elastic, and thermal properties of ABC(6)-type CuMnPt6 are studied up to 60 GPa with the first-principles pseudopotential method within the generalized gradient approximation. Our calculated results agree quite well with the comparable experimental data. The three principle elastic tensor elements (C-11, C-12, and C-44), and various secondary elasticity parameters, such as the bulk/shear elastic modulus, elastic anisotropy, and normalized elastic constants, as function of pressure are obtained and analyzed for the first time. The thermal properties, including the Debye temperature, Gruneisen constant, thermal expansion, and heat capacity, are also estimated at various pressures and temperatures.