• Formula : Li2HfF6
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.9748
    b = 4.9748
    c = 4.6449
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 60
  • Band gap = 7.595 eV
    Direct Gap = 7.681 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