• Formula : Tl3BS3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.444
    b = 9.699
    c = 6.69
    α = 90.0
    β = 98.13
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 0.9641 eV
    Direct Gap = 1.129 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ortho-Thioborates and Ortho-Selenoborates: Synthesis, Structure and Properties of Tl3 B S3 and Tl3 B Se3,
    Journal of the Less-Common Metals 137, 143 (1988)

Band structure with spin-orbit coupling