• Formula : Li2ZrTeO6
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.1732
    b = 5.1732
    c = 13.8508
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 52
  • Band gap = 1.7277 eV
    Direct Gap = 2.063 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium defect and ordering phenomena in the new LiNbO~3~ like mixed tellurates: Li~2-x~(Zr^4+^,Nb^5+^,Te^6+^)~2~O~6~ (x<0.5),
    Materials Chemistry and Physics 30, 245 (1992)

Band structure with spin-orbit coupling