• Formula : K3FeO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.134
    b = 11.123
    c = 6.515
    α = 90.0
    β = 102.3
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.038 eV
    Metallicity = 0.214
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das erste Oxoferrat I(III) mit isoliertem Anion: K6 (Fe2 O6),
    Angewandte Chemie (German Edition) 85, 589 (1973)

Band structure with spin-orbit coupling