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In this paper, we have presented a comprehensive study of the physicalproperties of Kagome superconductor CsV3Sb5 using the density functional theory(DFT). The structural, mechanical, electronic, atomic bonding, hardness,thermodynamic, and optical properties, and their pressure dependences have beeninvestigated for the first time. The calculated ground state lattice parametersand volume are in excellent agreement with available experimental results. Theestimated single-crystal elastic constants ensured the mechanical stability ofthe compound, whereas phonon spectra endorse dynamical stability at zeropressure. The electronic band structure, energy density of states, opticalproperties confirmed the metallic features. The Pugh ratio, Poisson's ratio ofthe compound revealed softness and ductility. The hardness, estimated fromseveral formulae, is quite low while the machinability index predicted goodmachinability with excellent dry lubricating properties. The compound showstendency towards structural instability at a pressure around 18 GPa. Theoptical constants have also been studied to correlate those with electronicproperties and to predict possible applications of this compound. Bothmechanical and optical properties show anisotropy.CsV3Sb5 is predicted to be anefficient absorber of ultraviolet radiation. The compound is also an efficientreflector of visible light.

A comprehensive ab-initio insights into the pressure dependent  mechanical, phonon, bonding, electronic, optical, and thermal properties of  CsV3Sb5 Kagome compound