• Formula : PAuS4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.891
    b = 6.961
    c = 8.063
    α = 78.18
    β = 87.59
    γ = 79.29
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.0351 eV
    Direct Gap = 1.410 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nicht laenger im Dunkeln: die Kristallstruktur von Au P S4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 629, 2236 (2003)

Band structure with spin-orbit coupling