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Here we report the structural, elastic, bonding, thermo-mechanical,optoelectronic and superconducting state properties of recently discovered XIr3(X = La, Th) superconductors utilizing the density functional theory (DFT). Theelastic, bonding, thermal and optical properties of these compounds areinvestigated for the first time. The calculated lattice and superconductingstate parameters are in reasonable agreement to those found in the literature.In the ground state, both the compounds are mechanically stable and possesshighly ductile character, high machinability, low Debye temperature, low bondhardness and significantly high melting point. The thermal conductivities ofthe compounds are found to be very low which suggests that they can be used forthermal insulation purpose. The population analysis and charge densitydistribution map confirm the presence of both ionic and covalent bonds in thecompounds with ionic bond playing dominant roles. The calculated band structureand DOS profiles indicate metallic character. Unlike the significant anisotropyobserved in elastic and thermal properties, all the optical constants of thesecompounds exhibit almost isotropic behavior. The optical constants correspondvery well with the electronic band structure and DOS features. We haveestimated the superconducting transition temperature of the compounds in thiswork.

Ab-initio insights into the physical properties of XIr3 (X = La, Th) superconductors: A comparative analysis