• Formula : Cs2SnI6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.6276
    b = 11.6276
    c = 11.6276
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0894 eV
    Direct Gap = 0.089 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties,
    Inorganic Chemistry 52, 9019 (2013)

Band structure with spin-orbit coupling