• Formula : TlAgTe
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.754
    b = 4.854
    c = 7.75
    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 = 0.2516 eV
    Direct Gap = 0.358 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Modifications structurales,
    Journal of Physics and Chemistry of Solids 49, 939 (1988)

Band structure with spin-orbit coupling