• Formula : Y(HO)3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.261
    b = 6.261
    c = 3.544
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 64
  • Band gap = 4.1247 eV
    Direct Gap = 4.125 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural trends in the lanthanide trihydroxides,
    Journal of Inorganic and Nuclear Chemistry 39, 65 (1977)

Band structure with spin-orbit coupling