• Formula : KBC3N3F
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.519
    b = 7.319
    c = 7.633
    α = 68.02
    β = 74.7
    γ = 89.09
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 92
  • Band gap = 5.968 eV
    Direct Gap = 6.072 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 412871

Band structure with spin-orbit coupling