• Formula : YO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.116
    b = 6.189
    c = 6.197
    α = 90.0
    β = 118.64
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.446
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur von Li Y O2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 380, 250 (1971)

Band structure with spin-orbit coupling