The bulk properties of magnesium, including lattice constants, binding energies, and bulk moduli, were calculated for the following crystal structures with the PBE and the BEEF-vdW functional: hexagonal-closed-packed (hcp), double-hexagonal-closed-packed (dhcp), bodycentered-cubic (bcc), face-centered-cubic (fcc), simple cubic (sc), β-tungsten (a15) and diamond (dia). The calculated values for both functionals for all crystal structures and a comparison with experimentally obtained data are shown in Table . Magnesium crystallizes in accordance with experimental studies in a hcp structure under ambient conditions. The calculated cohesive energy of 1.50 eV•atom -1 from the PBE functional is in almost perfect agreement with the experimental value (Table ) and with other theoretical studies (SI Table ). The BEEF-vdW functional slightly underestimates the cohesive energy, but it is within its estimated error. Moriarty et al. first predicted a phase transformation from the hcp to the bcc structure at around 50 GPa from generalized pseudopotential theory , which Olijnyk and Holzapfel later confirmed by X-ray diffraction (XRD). This is contradicted by the study of Erandonea et al., who assumed the dhcp instead of the bcc structure at high pressures and temperatures. Moriarty et al. also predicted a second phase transformation from the bcc to the fcc structure at even higher pressures , which could not be observed experimentally. Table ) for 𝑬 𝐜𝐨𝐡 . Bulk properties