• Formula : BaNb2O6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.952
    b = 6.049
    c = 10.434
    α = 90.0
    β = 90.35
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 2.717 eV
    Direct Gap = 3.205 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39272

Band structure with spin-orbit coupling