• Formula : Na4FeO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.76205
    b = 5.76188
    c = 8.24301
    α = 87.877
    β = 71.968
    γ = 69.34
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0547 eV
    Direct Gap = 0.089 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of the (Fe(IV) O4)(4-) ion,
    Angew. Chem. Int. ed. 39, 4162 (2000)

Band structure with spin-orbit coupling