• Formula : Li2ZrF6
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.98
    b = 4.98
    c = 4.66
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 52
  • Band gap = 6.6389 eV
    Direct Gap = 6.759 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstrukutr von Li2 Zr F6,
    Naturwissenschaften 47, 397 (1960)

Band structure with spin-orbit coupling