• Formula : NaTaO3
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.55465
    b = 5.55465
    c = 3.93426
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 2.2609 eV
    Direct Gap = 2.385 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature phases of NaNbO~3~ and NaTaO~3~,
    Acta Crystallographica Section B 55, 24 (1999)

Band structure with spin-orbit coupling