• Formula : Hg2ClO
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 19.515
    b = 5.915
    c = 9.478
    α = 90.0
    β = 143.81
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 148
  • Band gap = 1.8283 eV
    Direct Gap = 1.933 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of terlinguaite Hg4O2Cl2 Locality: Terlingua, Texas, USA,
    Acta Chemica Scandinavica 22, 2529 (1968)

Band structure with spin-orbit coupling