• Formula : HgCS(OF)3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.2294
    b = 10.514
    c = 5.1712
    α = 97.096
    β = 93.521
    γ = 96.476
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 3.0675 eV
    Direct Gap = 3.167 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 98942

Band structure with spin-orbit coupling