• Formula : K3(FeO2)2
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.9611
    b = 11.403
    c = 17.179
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 134
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.470
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das gemischtvalente ternaere Oxoferrat(II,III) K3 (Fe2 O4) - eine aufgefuellte Variante des K2 (Fe2 O4) - Typs,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 2537 (2001)

Band structure with spin-orbit coupling