• Formula : K3Zn2F7
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.063
    b = 4.063
    c = 21.22
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 4.0551 eV
    Direct Gap = 5.518 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparazione e caratteristiche cristallografiche del composto K3 Zn2 F7,
    Ricerca Scientifica 36, 48 (1966)

Band structure with spin-orbit coupling