• Formula : Hg2ClO
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 19.53
    b = 5.92
    c = 9.48
    α = 90.0
    β = 144.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 148
  • Band gap = 1.3653 eV
    Direct Gap = 1.404 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 oxy-mercuric-mercurous chloride, (Hg O)2 Hg2 Cl2,
    Acta Crystallographica (1,1948-23,1967) 9, 956 (1956)

Band structure with spin-orbit coupling