• Formula : KCBr(NO2)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.4
    b = 7.33
    c = 6.31
    α = 83.55
    β = 103.57
    γ = 64.47
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 108
  • Band gap = 1.9756 eV
    Direct Gap = 2.042 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 42826

Band structure with spin-orbit coupling