• Formula : RbTaO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.589
    b = 8.505
    c = 8.135
    α = 90.0
    β = 94.87
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.6926 eV
    Direct Gap = 3.756 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Koordinationszahl 5 und 6 bei Rb Ta O3: Rb4 (Ta4 O12),
    Angewandte Chemie (German Edition) 90, 387 (1978)

Band structure with spin-orbit coupling