• Formula : TlBS3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.874
    b = 11.739
    c = 5.775
    α = 90.0
    β = 113.08
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.5675 eV
    Direct Gap = 1.727 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Perthioborate RbBS3, TlBS3 und Tl3B3S10,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 619, 109 (1993)

Band structure with spin-orbit coupling