• Formula : CaFeClO2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.999
    b = 3.828
    c = 8.712
    α = 90.0
    β = 103.53
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.021 eV
    Metallicity = 0.595
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 96556

Band structure with spin-orbit coupling