• Formula : HgSO4
  • Space Group : Pn2_1m (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.7779
    b = 4.8119
    c = 6.572
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 1.6049 eV
    Direct Gap = 2.007 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 100316

Band structure with spin-orbit coupling