• Formula : Cs4FeO3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.0652
    b = 7.1255
    c = 9.939
    α = 80.735
    β = 71.323
    γ = 64.041
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.144
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423336

Band structure with spin-orbit coupling