• Formula : Na5Zr2F13
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.62
    b = 5.49
    c = 8.44
    α = 90.0
    β = 97.7
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 4.616 eV
    Direct Gap = 4.616 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Sodium Tridecafluorodizirconate,
    Acta Crystallographica (1,1948-23,1967) 18, 520 (1965)

Band structure with spin-orbit coupling