• Formula : K3Ge4Au
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.655
    b = 11.911
    c = 6.081
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 0.709 eV
    Direct Gap = 0.813 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zintl-Verbindungen mit Gold und Germanium: M3 Au Ge3 mit M = K, Rb, und Cs,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 630, 993 (2004)

Band structure with spin-orbit coupling