• Formula : TiCdF6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.36
    b = 5.36
    c = 14.19
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 66
  • Band gap = 0.1564 eV
    Direct Gap = 0.162 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber hexafluorotitanate(IV): M Ti F6 mit M=Zn, Cd, Mn, Co, Ni,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 384, 104 (1971)

Band structure with spin-orbit coupling