• Formula : Cs2Hg3H2I8O
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 7.43
    b = 21.644
    c = 7.671
    α = 90.0
    β = 107.962
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 118
  • Band gap = 1.5244 eV
    Direct Gap = 1.526 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 191929

Band structure with spin-orbit coupling