• Formula : CaTi4(FeO4)3
  • Space Group : Im3 (204)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.46718
    b = 7.46718
    c = 7.46718
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 154
  • Band gap = 0.0639 eV
    Direct Gap = 0.072 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure perovskites on the join CaTiO3-FeTiO3,
    Physics and Chemistry of Minerals 22, 251 (1995)

Band structure with spin-orbit coupling