Enthalpies of formation of magnesium compounds from first-principles calculations

An energetics database of binary magnesium compounds has been developed from first-principles calculations. The systems investigated include Mg–X (X = As, Ba, Ca, Cd, Cu, Dy, Ga, Ge, La, Lu, Ni, Pb, Sb, Si, Sn and Y). The calculated lattice parameters and enthalpies of formation of binary compounds in these systems are compared with both experimental data and thermodynamic databases.