• Formula : CsSnI3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.3495
    b = 4.7632
    c = 17.684
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 176
  • Band gap = 1.8777 eV
    Direct Gap = 1.938 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions,
    Journal of the American Chemical Society 134, 8579 (2012)

Band structure with spin-orbit coupling