• Formula : TlAgSe
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4756
    b = 4.6375
    c = 8.69
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 120
  • Band gap = 0.1396 eV
    Direct Gap = 0.436 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thallium silver chalcogenides of the ordered anti-Pb Cl2 - structure type,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 111, 1433 (1980)

Band structure with spin-orbit coupling