• Formula : NaTi2HO5
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 3.6414
    b = 17.286
    c = 3.025
    α = 91.2
    β = 89.9
    γ = 88.2
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.322
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 162109

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes