• Formula : LiBF4
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.892
    b = 4.892
    c = 11.002
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 102
  • Band gap = 8.4755 eV
    Direct Gap = 8.515 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Anomalously large formula unit volume and its effect on the thermal behavior of LiBF4.,
    The journal of physical chemistry. B 110, 2138 (2006)

Band structure with spin-orbit coupling