• Formula : Zn(AuF4)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.487
    b = 5.518
    c = 10.831
    α = 90.0
    β = 109.26
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 180
  • Band gap = 1.8997 eV
    Direct Gap = 1.965 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