• Formula : AlF3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.931
    b = 12.002
    c = 7.134
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 7.8409 eV
    Direct Gap = 7.841 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the metastable form of aluminium trifluoride $- beta-Al F~3~ and the gallium and indium homologs,
    Journal of Solid State Chemistry 77, 96 (1988)

Band structure with spin-orbit coupling