• Formula : TlBi(PS3)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.5967
    b = 7.3749
    c = 9.7911
    α = 90.0
    β = 91.27
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 148
  • Band gap = 1.2092 eV
    Direct Gap = 1.323 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Wide Compositional and Structural Diversity in the System Tl/Bi/P/Q (Q = S, Se) and Observation of Vicinal P-Tl J Coupling in the Solid State,
    Inorganic Chemistry 46, 3632 (2007)

Band structure with spin-orbit coupling