• Formula : CaF2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.2786
    b = 5.2786
    c = 5.2786
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 7.9254 eV
    Direct Gap = 8.174 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 8.35 GPa Note: density changed to 3.462 Mg/m3, from personal communication by authors November 2003.,
    Physics and Chemistry of Minerals 29, 465 (2002)

Band structure with spin-orbit coupling