• Formula : YMoClO4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.1902
    b = 7.2067
    c = 6.815
    α = 90.0
    β = 107.13
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 2.7876 eV
    Direct Gap = 3.153 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    YF[MoO4] and YCl[MoO4]: Two Halide Derivatives of Yttriumortho-Oxomolybdate: Syntheses, Structures, and Luminescence Properties,
    Inorganic Chemistry 47, 3728 (2008)

Band structure with spin-orbit coupling