• Formula : LiYF4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.9589
    b = 4.9589
    c = 10.505
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 8.7447 eV
    Direct Gap = 8.766 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Scheelite to fergusonite phase transition in Y Li F4 at high pressures,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 65, 104102-1 (2002)

Band structure with spin-orbit coupling