• Formula : AgPdF6
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.023
    b = 5.085
    c = 9.976
    α = 89.61
    β = 103.13
    γ = 120.9
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.412
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Kristallstruktur von Silber(II)-Fluoriden Ag M(IV) F6 (M(IV) = Sn, Ti, Pb, Pd, Pt, Rh),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 445 (2001)

Band structure with spin-orbit coupling