• Formula : TlIn3S5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 20.258
    b = 3.8259
    c = 12.821
    α = 90.0
    β = 121.39
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 164
  • Band gap = 1.729 eV
    Direct Gap = 1.829 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 402124

Band structure with spin-orbit coupling