• Formula : Tl2SiS3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.699
    b = 6.645
    c = 8.38
    α = 90.32
    β = 112.0
    γ = 112.32
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.056 eV
    Metallicity = 0.455
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 35041

Band structure with spin-orbit coupling