• Formula : RbAuI3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.725
    b = 7.932
    c = 11.969
    α = 90.0
    β = 99.53
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.64 eV
    Direct Gap = 0.778 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A three-dimensional iodo-bridged mixed-valence gold(I,III) compound, Rb~2~[Au^I^I~2~][Au^III^I~4~],
    Acta Crystallographica Section E 61, i201 (2005)

Band structure with spin-orbit coupling