• Formula : KCrF3
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.0523
    b = 6.0523
    c = 8.02196
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.036 eV
    Metallicity = 0.798
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cooperative Jahn-Teller distortion, phase transitions, and weak ferromagnetism in the K Cr F3 perovskite,
    Journal of the American Chemical Society 128, 16435 (2006)

Band structure with spin-orbit coupling