• Formula : CrHg5O6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.274
    b = 11.669
    c = 6.603
    α = 90.0
    β = 98.19
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 220
  • Band gap = 1.055 eV
    Direct Gap = 1.166 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 wattersite, Hg4HgCrO6,
    The Canadian Mineralogist 33, 41 (1995)

Band structure with spin-orbit coupling