• Formula : AlF3
  • Space Group : P321 (150)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.93
    b = 4.93
    c = 6.25
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 0.6871 eV
    Direct Gap = 0.806 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the Trifluorides of Aluminium, Iron, Cobalt, Rhodium, and Palladium,
    Nature (London) 128, 303 (1931)

Band structure with spin-orbit coupling