• Formula : CsFe2F6
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.5182
    b = 10.5182
    c = 10.5182
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 134
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.500
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and phase transition mechanisms in CsFe2F6,
    Journal of Solid State Chemistry 200, 157 (2013)

Band structure with spin-orbit coupling