• Formula : CrF5
  • Space Group : Pbcm (57)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.8299
    b = 7.534
    c = 5.5181
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 196
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.466
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 419661

Band structure with spin-orbit coupling