• Formula : Tl2Ni3S2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.594
    b = 5.594
    c = 5.594
    α = 58.53
    β = 58.53
    γ = 58.53
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.054 eV
    Metallicity = 0.414
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 108893

Band structure with spin-orbit coupling