• Formula : Ba(TeO3)2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.569
    b = 12.796
    c = 7.32
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 2.1918 eV
    Direct Gap = 2.567 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 8017

Band structure with spin-orbit coupling