• Formula : Mg3Au
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.64
    b = 4.64
    c = 8.46
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.835
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstruktur von Ni Mg2, Cu Mg2 und Au Mg3,
    Zeitschrift fuer Metallkunde 42, 321 (1951)

Band structure with spin-orbit coupling