All surface energies were emloyed to carry out the Wulff construction. The area fractions of the facets were calculated using the Python package WulffPack for a nanocrystal with 5000 atoms. Adsorption energies 𝐸 $2 were obtained by subtracting the energy of the pure surface 𝐸 1)$' plus the energy of an isolated magnesium atom 𝐸 345$%"& from the energy of the relaxed system 𝐸 %"% containing the slab with the adsorbed atom: