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212 MAX phase borides are new additions to the MAX phase family with enhancedthermo-mechanical properties. In this article, first-principles calculationshave been carried out to explore the mechanical properties, Vickers hardness,elastic anisotropy, thermal properties, and optical properties of predictedthermodynamically stable MAX compounds Hf2AB2 (A = In, Sn). The structuralproperties are compared with the available data to assess the validity ofcalculations. The mechanical stability of Hf2AB2 (A = In, Sn) compounds isestablished with the help of the computed stiffness constants (Cij). Thepossible reason for enhanced mechanical properties and Vickers hardness ofHf2SnB2 is explained based on the analysis of bonding strength, followed by theelectronic density of states. Higher mechanical strength and Vickers hardnessof Hf2AB2 (A = In, Sn) compared to Hf2AC (A = In, Sn) are also indicated in thelight of charge density mapping. The values of Pugh ratio, Poissons ratio andCauchy pressure predict brittle character of the studied compounds. Besides,the anisotropic nature of the titled borides is investigated by 2D and 3D plotsof elastic moduli along with some well established anisotropy indices. Thermalproperties were investigated by calculating the Debye temperature, minimumthermal conductivity, Gr\"uneisen parameter, and melting temperature. Thethermal properties of Hf2AB2 (A = In, Sn) are also superior to Hf2AC (A = In,Sn). The optical constants such as real and imaginary parts of the dielectricfunction, refractive index, extinction coefficient, absorption coefficient,photoconductivity, reflectivity, and loss function are investigated.

DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)