• Formula : K5Au(IO)2
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.027
    b = 7.204
    c = 5.511
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 1.9228 eV
    Direct Gap = 1.959 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 40376

Band structure with spin-orbit coupling