“…In a system with a volume, V, at temperature, T, the Helmholtz free energy F(V,T) per atom [12][13][14] can be approximated as FðV; TÞ ¼ E c ðVÞ þ F ph ðV; TÞ þ F el ðV; TÞ; (1) where, in the framework of first-principles calculations, E c is the 0-K static total energy, F ph the vibrational free energy of the lattice atoms, and F el the thermal electronic contribution. Nowadays the 0-K static total energy, E c , can be calculated routinely when the structure and lattice parameter of the compound are known.…”