• Formula : Ba3Ti3(BO6)2
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.7377
    b = 8.7377
    c = 3.9417
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.1579 eV
    Direct Gap = 2.459 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 99460

Band structure with spin-orbit coupling