  We investigate the structural, electronic, mechanical and elastic properties
of two niobium based intermetallic compounds Nb3Be and Nb3Be2 by using the DFT
based theoretical method. A good agreement is found among the structural
parameters of both the phases with experimentally evaluated parameters. For
both the phases metallic conductivity is observed while Nb3Be phase is more
conducting than that of Nb3Be2 phase. Evaluated DOS at Fermi level indicates
that Nb3Be2 phase is electrically more stable than Nb3Be phase. For both phases
Nb-4d states is mostly responsible for metallic conductivity. The study of
total charge density and Mulliken atomic population reveal the existence of
covalent, metallic and ionic bonds in both intermetallics. Both the phases are
mechanically stable in nature while Nb3Be phase is more ductile than Nb3Be2
phase. The study of Vickers hardness exhibits that Nb3Be2 phase is harder than
that of Nb3Be. Both compounds are anisotropic in nature while Nb3Be phase
possesses large anisotropic characteristics than that of Nb3Be2 phase. The
Debye temperature of both the compounds are also calculated and discussed.
