Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC

► Based on DFT calculations, Mn3ZnC and Mn3GeC compounds have been investigated. ► The two compounds are conductors with a mixture of covalent-ionic and metallic for bonding. ► Single and polycrystalline elastic parameters are predicted. ► The magnetic moment of the Mn atom decrease considerably when the Zn atom is substituted by the Ge one.