• Formula : Tl2S
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.15
    b = 12.15
    c = 18.19
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.183
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tl2S: Re-determination of crystal structure and stereochemical discussion Sample: hypothetical idealized structure,
    Journal of Solid State Chemistry 168, 322 (2002)

Band structure with spin-orbit coupling