• Formula : BaCa(FeO2)4
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.407
    b = 5.407
    c = 7.703
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.787
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure nucleaire de Ba Ca Fe~4~ O~8~,
    Materials Research Bulletin 6, 725 (1971)

Band structure with spin-orbit coupling