• Formula : C
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.5933
    b = 3.5933
    c = 3.5933
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 4
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.580
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mixed Valence in YBaFe2O5,
    Inorganic Chemistry 42, 1121 (2003)

Band structure with spin-orbit coupling