• Formula : ZrSiO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.6265
    b = 6.6265
    c = 5.979
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 4.4361 eV
    Direct Gap = 4.633 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rare-earth elements in synthetic zircon: Part 2. A single-crystal X-ray study of xenotime substitution Sample: Yb+P (40),
    American Mineralogist 86, 681 (2001)

Band structure with spin-orbit coupling