• Formula : LiHF2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.725
    b = 4.725
    c = 4.725
    α = 37.05
    β = 37.05
    γ = 37.05
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 18
  • Band gap = 8.2121 eV
    Direct Gap = 8.402 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23883

Band structure with spin-orbit coupling