• Formula : YNbO4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.6454
    b = 10.9994
    c = 5.3172
    α = 90.0
    β = 138.42
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 3.6266 eV
    Direct Gap = 3.747 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstrukturverfeinerungen von euxenit, Y(Nb0.5Ti0.5)2O6, und M-fergusonit, YNbO4,
    Zeitschrift fur Kristallographie 152, 69 (1980)

Band structure with spin-orbit coupling