• Formula : LiNbO2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 2.921
    b = 2.921
    c = 10.459
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 1.5916 eV
    Direct Gap = 1.592 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and physical properties of Li(1-x) Nb O2 single crystals,
    Physica C (Amsterdam) (152,1988-) 235, 745 (1994)

Band structure with spin-orbit coupling