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In this article, a detailed study of the recently synthesized MAX phaseborides M2SB (M = Zr, Hf and Nb) has been performed via first principlestechnique. Investigation of mechanical hardness, elastic anisotropy, opticalproperties, dynamical stability and thermal properties are considered for thefirst time. The estimated values of stiffness constants and elastic moduli arefound in good agreement with available results. The micro and macro hardness(Hmicro and Hmacro) parameters are calculated. The Vickers hardness is alsocalculated using Mulliken population analysis. The electronic density of statesand charge density mapping are used to explain the variation of stiffnessconstants, elastic moduli and hardness parameters among the studied ternaryborides. The Nb2SB compound is found to show best combination of mechanicalproperties. Mixture of covalent and ionic bonding within these borides isexplained using Mulliken population analysis. The direction dependent values ofYoungs modulus, compressibility, shear modulus and Poissons ratio arevisualized by 2D and 3D representations and different anisotropic factors arecalculated. The important optical constants are calculated and analyzed. Themetallic nature of the studied borides is confirmed from the DOS and opticalproperties. The reflectivity spectra reveal the potential use of Zr2SB ascoating materials to diminish solar heating. The studied borides aredynamically stable as confirmed from the phonon dispersion curves. Thecharacteristic thermodynamic properties have also been calculated and analyzed.The physical properties of corresponding 211 MAX phase carbides are alsocalculated for comparison with those of the titled ternary borides.

Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in  comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb):  Comprehensive insights