• Formula : KHg2S(ClO)3
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.9313
    b = 21.7464
    c = 6.7899
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 156
  • Band gap = 2.9864 eV
    Direct Gap = 3.223 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 419259

Band structure with spin-orbit coupling