• Formula : KH2I3O
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.629
    b = 10.047
    c = 9.662
    α = 90.0
    β = 116.51
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 76
  • Band gap = 1.7843 eV
    Direct Gap = 1.828 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26338

Band structure with spin-orbit coupling