• Formula : Rb2AgI3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.258
    b = 4.886
    c = 20.063
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 2.3942 eV
    Direct Gap = 2.394 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure and polarised Raman spectrum of Rb2 Ag I3,
    Canadian Journal of Chemistry 55, 1511 (1977)

Band structure with spin-orbit coupling