• Formula : LiIrF6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.06148
    b = 5.06148
    c = 13.626
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 62
  • Band gap = 0.415 eV
    Direct Gap = 0.552 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Einkristalluntersuchungen an Li M F6 (M = Rh, Ir), Li2 Rh F6 und K2Ir F6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 133 (2002)

Band structure with spin-orbit coupling