• Formula : Cd4OF6
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.499
    b = 7.499
    c = 5.4057
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 192
  • Band gap = 1.9948 eV
    Direct Gap = 2.002 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of a new oxyfluoride, Cd4F6O : relations to the fluorite and the beta-Bi2O3 types,
    European Journal of Solid State and Inorganic Chemistry 30, 1063 (1993)

Band structure with spin-orbit coupling