• Formula : Tl3BSe3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.547
    b = 10.099
    c = 6.852
    α = 90.0
    β = 97.59
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 0.7064 eV
    Direct Gap = 0.794 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