• Formula : TlP5
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.465
    b = 6.9249
    c = 12.118
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 152
  • Band gap = 1.0559 eV
    Direct Gap = 1.181 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Tl P5,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 25, 1327 (1971)

Band structure with spin-orbit coupling