• Formula : SnS5N2
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.8195
    b = 11.2145
    c = 3.9462
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.443
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides,
    Acta Crystallographica Section B 64, 172 (2008)

Band structure with spin-orbit coupling