• Formula : Hg2SO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.2802
    b = 4.4273
    c = 8.367
    α = 90.0
    β = 91.76
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0916 eV
    Direct Gap = 0.361 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 mercury(I) sulfate and selenate,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 23, 1607 (1969)

Band structure with spin-orbit coupling