• Formula : KAs4ClO6
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.252
    b = 5.252
    c = 8.88
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 3.35 eV
    Direct Gap = 3.425 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 65205

Band structure with spin-orbit coupling