• Formula : Sn(Mo3S4)2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.515
    b = 6.515
    c = 6.515
    α = 89.6
    β = 89.6
    γ = 89.6
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.683
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and properties of Sn Mo6 S8 single crystals,
    Doklady Akademii Nauk SSSR 242, 87 (1978)

Band structure with spin-orbit coupling