• Formula : KC2N3
  • Space Group : Pbcm (57)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.36518
    b = 6.46898
    c = 7.21266
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 4.8139 eV
    Direct Gap = 4.859 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411930

Band structure with spin-orbit coupling