• Formula : CrF3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7189
    b = 4.7189
    c = 13.219
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.416
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The compression mechanism of CrF~3~,
    Acta Crystallographica Section B 60, 669 (2004)

Band structure with spin-orbit coupling