• Formula : Tl2Sn2S5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.115
    b = 7.723
    c = 11.492
    α = 90.0
    β = 108.6
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 168
  • Band gap = 1.4213 eV
    Direct Gap = 1.473 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tl2 Sn2 S5, a thallium(I) thiostannate(IV) with fivefold coordinated tin,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 36, 687 (1981)

Band structure with spin-orbit coupling