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We report some unclarified physical properties of Ce 3 XY (X = Al, In and Y = C, N) inverse cubic perovskites by conducting a density functional theory (DFT) study. The elastic, mechanical, magnetic, thermodynamic and optical properties of these compounds were addressed. Obtained elastic data prove the mechanical stability, elastic anisotropy and brittle mechanical character for all investigated compounds. Vickers hardness values follow the Ce 3 InC &gt; Ce 3 AlN &gt; Ce 3 InN &gt; Ce 3 AlC sequence. All compounds show ionic bonding except the Ce 3 AlC in which covalent bonding is dominant. Besides, all compounds exhibit ferromagnetic ordering. The calculated total magnetic moments arise between 2.22μ B  and 2.67μ B . Their magnitudes follow Ce 3 InN &gt; Ce 3 AlN &gt; Ce 3 InC &gt; Ce 3 AlC range. Temperature dependence of heat capacity, entropy, thermal conductivity and Debye temperature of the compounds exhibit identical characteristics of typical solids. Optical property results suggest that these compounds are both good optical absorbers and conductors, in particular for practical applications in the ultraviolet (UV) region.

DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce 3 XY perovskites