• Formula : Hg5(ClO2)2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.619
    b = 6.105
    c = 11.71
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 196
  • Band gap = 0.1443 eV
    Direct Gap = 0.254 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 pinchite, Hg5Cl2O4,
    American Mineralogist 79, 1199 (1994)

Band structure with spin-orbit coupling