  In the present paper, DFT (Density Functional Theory) based first-principles
methods are applied to investigate the mechanical and bonding properties of
newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The
calculated lattice constants are in reasonable agreement with the experiment.
The elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's
modulus (Y), Poisson ratio (nu), Pugh ratio (G/B), and elastic anisotropy
factor, A, of Ta5GeB2 are calculated to explore the mechanical behavior of the
compound.To give an explanation of the bonding nature of this new ternary
tetragonal system, the band structure, density of states, and Mulliken atomic
population are investigated. The estimated Debye temperature and Vickers
hardness are also used to justify both the mechanical and bonding properties of
Ta5GeB2.
