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Through first-principles calculation based on the density functional theory(DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied thestructural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ andCu$_2$HgSnSe$_4$ adamantine materials. The calculated lattice parameters are ingood agreement with experimental and theoretical reported data. The elasticconstants are calculated for both compounds using the static finite strainscheme. The hydrostatic pressure action on the elastic constants predicts thatboth materials are mechanically stable up to 10 GPa. The polycrystallinemechanical parameters, i.e., the anisotropy factor ($A$), bulk modulus ($B$),shear modulus ($G$), Young's modulus ($E$), Lame's coefficient ($\lambda$) andPoisson's ratio ($\nu$) have been estimated from the calculated single crystalelastic constants. The analysis of $B/G$ ratio shows that the two studiedcompounds behave as ductile. Based on the calculated mechanical parameters, theDebye temperature and the thermal conductivity have been probed. In theframework of the quasi-harmonic approximation, the temperature dependence ofthe lattice heat capacity of both crystals has been investigated.

Computational insight on the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$ adamantine materials