  Using first-principles calculations, the structural, elastic and electronic
properties of MoAlB have been investigated for the first time. The optimized
lattice constants exhibit fair agreement with the experimental values. The
computed elastic constants satisfy the mechanical stability conditions for the
MoAlB. The Mo-based boride MoAlB is elastically anisotropic and can be
classified as brittle material. This boride is expected to show reasonable
thermal conductivity due to its high Debye temperature of 693 K. The metallic
electrical conductivity of this compound is predicted from the electronic band
structure calculations. The chemical bonding in MoAlB is basically covalent in
nature which is supported by the calculated electronic density of states (DOS),
Mulliken population, and charge density distribution. The estimated hardness
value of 11.6 GPa for MoAlB suggests that it is softer compared to many other
borides. The Fermi surface is formed due to low dispersive Mo 4d-like bands,
which makes the compound a conductive one.
