• Formula : Ba2CuTeO6
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.723
    b = 5.861
    c = 10.195
    α = 107.77
    β = 106.24
    γ = 60.71
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.535
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 6240

Band structure with spin-orbit coupling