• Formula : Mg
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : Unknown
  • Structure parameters
    a = 3.23439
    b = 3.23439
    c = 5.25266
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.445
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium,
    Journal of the American Chemical Society 127, 14348 (2005)

Band structure with spin-orbit coupling