• Formula : NaZr2ZnF11
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.025
    b = 6.695
    c = 7.721
    α = 90.0
    β = 116.18
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 106
  • Band gap = 5.5858 eV
    Direct Gap = 5.611 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na<i>M</i>^II^Zr~2~F~11~ (<i>M</i>^II^ = Mn, Fe, Co, Ni, Zn) Fluorides,
    Acta Crystallographica Section C 51, 2207 (1995)

Band structure with spin-orbit coupling