• Formula : TlAg3S2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.1597
    b = 8.7932
    c = 7.0278
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 232
  • Band gap = 0.5312 eV
    Direct Gap = 0.558 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure determination of Tl Ag3 S2,
    Materials Science Forum 166, 683 (1994)

Band structure with spin-orbit coupling