• Formula : CaFeO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.35168
    b = 7.54004
    c = 5.32613
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.551
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Metal-semiconductor transition, charge disproportionation, and low-temperature structure of Ca1-x Srx Fe O3 synthesized under high-oxygen pressure,
    Solid State Sciences 2, 673 (2000)

Band structure with spin-orbit coupling