• Formula : ZnAgF3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.89
    b = 3.89
    c = 3.89
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 1.2015 eV
    Direct Gap = 2.184 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluoride Models for Oxide Systems of Dielectric Interest. The Systems K F - Mg F2 and Ag F - Zn F2,
    Journal of the American Chemical Society 75, 2479 (1953)

Band structure with spin-orbit coupling