• Formula : K5As2Au
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.73
    b = 5.73
    c = 19.21599
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 0.3454 eV
    Direct Gap = 0.345 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Linear anions (CuAs2)5-, (AuP/2)5- and (AuAs2)5- in potassium compounds,
    Journal of Alloys Compd. 178, 431 (1992)

Band structure with spin-orbit coupling