• Formula : BaTeO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.633
    b = 5.943
    c = 7.104
    α = 90.0
    β = 106.4
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 2.8465 eV
    Direct Gap = 2.873 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber verschiedene Formen von Ba Te O3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 453, 93 (1979)

Band structure with spin-orbit coupling