• Formula : CsSnI3
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.7182
    b = 8.7182
    c = 6.1908
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0575 eV
    Direct Gap = 0.058 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (1;001)
  • 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