• Formula : Hg5Au6
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9937
    b = 6.9937
    c = 10.148
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 252
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.704
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Au6 Hg5,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 24, 946 (1970)

Band structure with spin-orbit coupling