• Formula : LiYF2
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.164
    b = 5.164
    c = 10.741
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.659
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the laser host material LiYF~4~,
    Acta Crystallographica Section C 49, 2053 (1993)

Band structure with spin-orbit coupling