• Formula : Mg2Si
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.391
    b = 6.391
    c = 6.391
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 0.2225 eV
    Direct Gap = 1.756 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The atomic structure of two intermetallic compounds,
    Proceedings of the Physical Society, London 36, 341 (1924)

Band structure with spin-orbit coupling