• Formula : Ba2ZrTiO6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.8038
    b = 5.8038
    c = 5.8038
    α = 59.9675
    β = 59.9675
    γ = 59.9675
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 72
  • Band gap = 2.1463 eV
    Direct Gap = 2.146 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 189098

Band structure with spin-orbit coupling