• Formula : NaNbO3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.335
    b = 5.335
    c = 15.611
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 3.8433 eV
    Direct Gap = 3.871 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of ilmenite type LiNbO3 and NaNbO3,
    Journal of the Ceramic Society of Japan 98, 384 (1990)

Band structure with spin-orbit coupling