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We have looked into the structural, mechanical, optoelectronic,superconducting state and thermophysical aspects of intermetallic compoundZr$_3$Ir using the density functional theory (DFT). Many of the physicalproperties, including direction dependent mechanical properties, Vickershardness, optical properties, chemical bonding nature, and charge densitydistributions, are being investigated for the first time. According to thisstudy, Zr$_3$Ir exhibits ductile features, high machinability, significantmetallic bonding, a low Vickers hardness with low Debye temperature, and amodest level of elastic anisotropy. The mechanical and dynamical stabilities ofZr$_3$Ir have been confirmed. The metallic nature of Zr$_3$Ir is seen in theelectronic band structures with a high electronic energy density of states atthe Fermi level. The bonding nature has been explored by the charge densitymapping and bond population analysis. The tetragonal Zr$_3$Ir shows aremarkable electronic stability, as confirmed by the presence of a pseudogap inthe electronic energy density of states at the Fermi level between the bondingand antibonding states. Optical parameters show very good agreement with theelectronic properties. The reflectivity spectra reveal that Zr$_3$Ir is a goodreflector in the infrared and near-visible regions. Zr$_3$Ir is an excellentultra-violet (UV) radiation absorber. High refractive index at visible photonenergies indicates that Zr$_3$Ir could be used to improve the visual aspects ofelectronic displays. All the optical constants exhibit a moderate degree ofanisotropy. Zr$_3$Ir has a moderate melting point, high damage tolerance, andvery low minimum thermal conductivity. The thermomechanical characteristics ofZr$_3$Ir reveal that it is a potential thermal barrier coating material. Thesuperconducting state parameters of Zr$_3$Ir are also explored.

Comprehensive first-principles insights into the physical properties of intermetallic Zr$_3$Ir: a noncentrosymmetric superconductor