• Formula : YPO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.8947
    b = 6.8947
    c = 6.0276
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 5.9664 eV
    Direct Gap = 6.176 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal chemistry of the monazite and xenotime structures,
    American Mineralogist 80, 21 (1995)

Band structure with spin-orbit coupling