• Formula : Tl2B2Se7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.878
    b = 7.0909
    c = 13.998
    α = 90.0
    β = 108.37
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 148
  • Band gap = 1.2078 eV
    Direct Gap = 1.298 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses and crystal structures of Rb2 B2 Se7, Tl2 B2 Se7, Cs3 B3 Se10, and Tl3 B3 Se10: New perseleno-selenoborates with polymeric anionic chains,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 419 (2001)

Band structure with spin-orbit coupling