• Formula : TaAgF6
  • Space Group : P4_2/mcm (132)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.9949
    b = 4.9949
    c = 9.6051
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 3.4968 eV
    Direct Gap = 3.507 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of Ag A F6 (A = P, As, Sb, Nb, Ta) at ambient temperatures,
    Journal of Fluorine Chemistry 110, 117 (2001)

Band structure with spin-orbit coupling