• Formula : AlF3
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.029
    b = 5.029
    c = 5.029
    α = 58.52
    β = 58.52
    γ = 58.52
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 7.2936 eV
    Direct Gap = 7.295 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 30274

Band structure with spin-orbit coupling