• Formula : TlPAuSe3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.164
    b = 7.123
    c = 8.2703
    α = 90.0
    β = 120.178
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 94
  • Band gap = 0.8936 eV
    Direct Gap = 1.034 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling