• Formula : LiAuF4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.8532
    b = 6.3429
    c = 10.0443
    α = 90.0
    β = 92.759
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 168
  • Band gap = 2.1239 eV
    Direct Gap = 2.131 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Struktur der Tetrafluoroaurate(III) M(I)(AuF4) mit M(I) = Li, Rb,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 598, 103 (1991)

Band structure with spin-orbit coupling