• Formula : NaAu(IO3)4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.4792
    b = 7.0445
    c = 8.1951
    α = 105.837
    β = 95.241
    γ = 110.269
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 2.2426 eV
    Direct Gap = 2.263 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 250786

Band structure with spin-orbit coupling