• Formula : AlF3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.9305
    b = 4.9305
    c = 12.4462
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 8.0575 eV
    Direct Gap = 8.058 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A study of the structural phase transitions in Al F3: X-ray powder diffraction, DSC and Raman scattering investigations of the lattice dynamics and phonon spectrum,
    Journal of Physics: Condensed Matter 2, 5663 (1990)

Band structure with spin-orbit coupling