Chemical composition of the alloy unit cell.
Strukturbericht symbol of the alloy crystal structure.
Heat of formation:
The heat of formation of a particular alloy is
calculated as the total energy of the
alloy at its calculated equilibrium volume minus the total energy of all the
constituentsin their calculated ground states, i.e., volume and crystal structure.
The results for three exchange-correlation functionals are presented in [eV/atom].