• Formula : Ba4NaAuO8
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9394
    b = 5.9394
    c = 15.3928
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 108
  • Band gap = 0.863 eV
    Direct Gap = 0.981 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das erste Alkali-Erdalkalimetall-Oxo/Peroxo-Aurat(III): Na Ba4 Au O4 (O2)2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 619, 537 (1993)

Band structure with spin-orbit coupling