  We have performed ab-initio calculations using plane-wave ultraviolet
pseudopotential technique based on the density-functional theory (DFT) to study
the structural, mechanical, electronic, optical and thermodynamic properties of
orthorhombic MgV2O6. The calculated lattice parameters are in good agreement
with the available experimental data. The second-order elastic constants and
the other relevant quantities such as the Youngs modulus, shear modulus,
Poissons ratio, compressibility, anisotropy factor, sound velocity, and Debye
temperature have been calculated. After analyzing the calculated elastic
constants, it is shown that the compound under study is mechanically stable.
The analysis of the electronic band structure shows that this compound reveals
semiconducting nature with band gap 2.195 eV and the contribution predominantly
comes from O-2s states.
