• Formula : BiF3
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7832
    b = 5.7832
    c = 5.7832
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 3.1637 eV
    Direct Gap = 3.298 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride,
    Journal of Materials Chemistry 17, 1193 (2007)

Band structure with spin-orbit coupling