• Formula : NaZr2FeF11
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.069
    b = 6.736
    c = 7.757
    α = 90.0
    β = 116.22
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 102
  • Band gap = 0.7069 eV
    Direct Gap = 0.731 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    NaM^II^Zr~2~F~11~ (M^II^ = Mn, Fe, Co, Ni, Zn) Fluorides,
    Acta Crystallographica C 51, 2207 (1995)

Band structure with spin-orbit coupling