Hello MP community:
I am trying to compare formation energies available in MP for some compounds with formation energies from an older paper. I see MP’s formation energies are defined as eV/atom, while the values in the paper are defined as kcal/fcc-site mole (or kcal/mol fcc-site, see image).
Could anyone please give some insight how to convert energy/atom to energy/fcc-site mole (or vice versa)? It is probably a silly question but I am really stuck with this.
My understanding of the definition from the paper: dH/Vm, where Vm is the molar volume of fcc sites, Vm = Na*V, where V is the volume of one fcc site (~ a^3) and Na is the Avogadro number.
The compounds of interest are Cu3Au, CuAu, and CuAu3 in case it’s relevant.
I would appreciate any help! Thanks.
