• Formula : Tl3AsS3
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.9967
    b = 5.9967
    c = 5.9967
    α = 105.87
    β = 105.87
    γ = 105.87
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 62
  • Band gap = 0.8209 eV
    Direct Gap = 0.911 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 100292

Band structure with spin-orbit coupling