• Formula : ZrTi2O
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.838
    b = 8.147
    c = 6.107
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.640
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Description de la structure cristallographique d'une phase nouvelle omega' (O) observee dans les alliages titane-zirconium-oxygene,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274, 444 (1972)

Band structure with spin-orbit coupling