• Formula : ZnF2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7048
    b = 4.7048
    c = 3.1338
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 3.5066 eV
    Direct Gap = 3.507 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures,
    Acta Crystallographica, Section B 27, 2133 (1971)

Band structure with spin-orbit coupling