• Formula : Ba(AuF4)2
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.788
    b = 9.788
    c = 7.6
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.4753 eV
    Direct Gap = 2.477 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Fluoroaurate(III),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 555, 57 (1987)

Band structure with spin-orbit coupling