The structural and electronic properties of Nb2AlC using ab initio calculations have been studied.
The band structure indicates that Nb2AlC is an electronic conductor, and that the chemical bonding is anisotropic.
TDOS and PDOS show a strong hybridization of Nb 4d and C 2p and a weak hybridization of N 4d and Al 3p.
Strong Nbder="0" alt="single bond" data-inlimg="/entities/sbnd" src="/sd/grey_pxl.gif" class="glyphImg imgLazyJSB">C
der="0" alt="single bond" data-inlimg="/entities/sbnd" src="/sd/grey_pxl.gif" class="glyphImg imgLazyJSB">Nb covalent bond chains have been identified.