• Formula : Cs3Sb2I9
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.435
    b = 8.435
    c = 10.39
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 1.2671 eV
    Direct Gap = 1.279 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Perovskite-like modification of Cs3 Sb2 I9 as a member of the OD family A3 B2 X9,
    Zhurnal Strukturnoi Khimii (Issue-No. from 1981) 40, 705 (1999)

Band structure with spin-orbit coupling