• Formula : YCl3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.92
    b = 11.94
    c = 6.44
    α = 90.0
    β = 111.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 4.6408 eV
    Direct Gap = 4.771 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of yttrium trichloride and similar compounds,
    Journal of Physical Chemistry 58, 940 (1954)

Band structure with spin-orbit coupling