• Formula : Ni3(SnS)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.404
    b = 5.404
    c = 5.404
    α = 60.68
    β = 60.68
    γ = 60.68
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.021 eV
    Metallicity = 0.392
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallchemische Untersuchung der Mischungsreihe Ni3 Pb2 S2 - Ni3 Pb2 Se2 sowie eine Bemerkung zur Shandit-Struktur,
    Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) 1978, 256 (1978)

Band structure with spin-orbit coupling