• Formula : Si2Hg6O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.755
    b = 7.678
    c = 5.991
    α = 90.0
    β = 111.73
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 122
  • Band gap = 1.5831 eV
    Direct Gap = 1.837 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Edgarbaileyite, Hg6Si2O7: The crystal structure of the first mercury silicate,
    American Mineralogist 75, 1192 (1990)

Band structure with spin-orbit coupling