• Formula : BiF3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5614
    b = 7.0153
    c = 4.8414
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 3.6893 eV
    Direct Gap = 3.690 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung, Temperaturverhalten und Kristallstruktur von Bi F3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 436, 105 (1977)

Band structure with spin-orbit coupling