  We investigate the Li2CuSb full-Heusler alloy using the first-principles
electronic structure calculations and propose the electrochemical lithiation in
this alloy. Band structure calculations suggest the presence of metallic nature
in this alloy contrary to half-metallic nature as predicted for most of the
members of the full-Heusler alloy family. This alloy is found to be a promising
anode material for high-capacity rechargeable batteries based on lithium-ion.
We found a removal voltage of 2.48 V for lithium ions in the Li2CuSb/Cu cell,
which is in good agreement with the experimentally obtained result for a
similar kind of material Cu3Sb. During charge and discharge cycles of the
Li2CuSb/Cu cell, the formation of a non-stoichiometric compound Li2-yCu1+xSb
having a similar structure as Li2CuSb suggests a better performance as well as
stabilitty of this cell.
