• Formula : TlIn5S6
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.796
    b = 3.9129
    c = 17.458
    α = 90.0
    β = 94.71
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 228
  • Band gap = 1.0914 eV
    Direct Gap = 1.183 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 56388

Band structure with spin-orbit coupling