• Formula : Li2BF5
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.1298
    b = 5.1298
    c = 13.268
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 88
  • Band gap = 7.2587 eV
    Direct Gap = 7.289 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 426821

Band structure with spin-orbit coupling