• Formula : LiFe2F6
  • Space Group : P4_2nm (102)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.679
    b = 4.679
    c = 9.324
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.774
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Le trirutile ordonne Li Fe~2~ F~6~: Croissance cristalline et etude structurale,
    Journal of Solid State Chemistry 77, 84 (1988)

Band structure with spin-orbit coupling