• Formula : K2PAu
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.787
    b = 7.395
    c = 6.168
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.8255 eV
    Direct Gap = 0.826 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of dipotassium catena-phosphidoaurate,
    Zeitschrift fuer Kristallographie (149,1979-) 197, 277 (1991)

Band structure with spin-orbit coupling