• Formula : TlAgSe2
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.7
    b = 9.7
    c = 8.25
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.659
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electron diffraction study of the compound Ag Tl Se2,
    Kristallografiya 10, 199 (1965)

Band structure with spin-orbit coupling