• Formula : HgSeO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.11
    b = 8.205
    c = 5.868
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.4044 eV
    Direct Gap = 2.476 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mercury(II) Selenite,
    Acta Crystallographica Section C 51, 1040 (1995)

Band structure with spin-orbit coupling