• Formula : ZrTl2S3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.9159
    b = 3.7651
    c = 10.2756
    α = 90.0
    β = 97.476
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.6608 eV
    Direct Gap = 0.670 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures and properties of the ternary thallium chalcogenides Tl(2)MQ(3) (M = Zr, Hf; Q = S, Se).,
    Dalton transactions (Cambridge, England : 2003) 41, 9646 (2012)

Band structure with spin-orbit coupling