• Formula : Ca2Fe7O11
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.96
    b = 3.03
    c = 15.77
    α = 90.0
    β = 118.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.652
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation et caracterisation des ferrites de calcium Ca Fe2+n O4+n a valeurs fractionnaires de n (3/2, 5/2) et leur incidence sur le diagramme Fe-Ca-O a 1120 C,
    Materials Research Bulletin 16, 1139 (1981)

Band structure with spin-orbit coupling