• Formula : Sn4SI6
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.129
    b = 4.425
    c = 25.148
    α = 90.0
    β = 93.42
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 208
  • Band gap = 1.0535 eV
    Direct Gap = 1.123 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Zinnsulfidiodids Sn4 S I6,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 33, 479 (1978)

Band structure with spin-orbit coupling