• Formula : Ir(Cl2F3)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.122
    b = 10.3874
    c = 7.3936
    α = 90.0
    β = 93.668
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 174
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.660
    Topological Z2 indices ν = (0;101)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411351

Band structure with spin-orbit coupling