• Formula : ZrF4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.554
    b = 5.639
    c = 7.973
    α = 90.0
    β = 105.98
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.2782 eV
    Direct Gap = 5.321 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal chemistry of anion-excess ReO~3~-related phases. III. \g-ZrF~4~, a high-pressure form of zirconium tetrafluoride, and a comparison of <i>MX</i>~4~ structure types,
    Acta Crystallographica Section C 70, (2014)

Band structure with spin-orbit coupling