• Formula : Li2ZrF6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.651
    b = 7.533
    c = 4.988
    α = 90.0
    β = 114.94
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 5.1502 eV
    Direct Gap = 5.154 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 155020

Band structure with spin-orbit coupling