• Formula : NaCa2IO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.53758
    b = 5.7911
    c = 9.60551
    α = 90.0
    β = 124.3004
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.4371 eV
    Direct Gap = 2.611 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425448

Band structure with spin-orbit coupling