• Formula : Na5Hf2F13
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.627
    b = 5.5159
    c = 8.4317
    α = 90.0
    β = 97.46
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 6.7605 eV
    Direct Gap = 6.779 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrothermal Chemistry, Structures, and Luminescence Studies of Alkali Hafnium Fluorides,
    Inorganic Chemistry 52, 237 (2013)

Band structure with spin-orbit coupling