• Formula : CaFe3O5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.021
    b = 10.009
    c = 12.643
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.535
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mise en evidence de CaFe4O6 et determination des structures cristalline des ferrites de calcium CaFe2+nO4+n (n=1,2,3): nouvel exemple d'intercroissance Locality: synthetic,
    Journal of Solid State Chemistry 35, 112 (1980)

Band structure with spin-orbit coupling