• Formula : LiCoF4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.4296
    b = 4.6462
    c = 5.5371
    α = 90.0
    β = 114.244
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0757 eV
    Direct Gap = 0.121 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and Magnetic Structures of Li Co F~4~: The First Compound with a Dirutile Structure,
    Journal of Solid State Chemistry 79, 1 (1989)

Band structure with spin-orbit coupling