• Formula : Cs4CdNi3F12
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.21
    b = 6.21
    c = 30.0
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 162
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.207
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cationic substitutions in fluorides of hexagonal Perovskite type. III. The Cs Ni~1-x~ Cd~x~ F3 system. Crystal chemistry and trimeric magnetic interactions in Cs Ni~.75~ Cd~.25~ F~3~,
    Materials Letters 1, 49 (1982)

Band structure with spin-orbit coupling