• Formula : Ba3Ir(CN)3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.2277
    b = 9.2277
    c = 5.7878
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 148
  • Band gap = 0.6652 eV
    Direct Gap = 1.246 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 424762

Band structure with spin-orbit coupling