• Formula : NaSr2IO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.75996
    b = 5.77585
    c = 9.97423
    α = 90.0
    β = 125.3618
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.1609 eV
    Direct Gap = 2.225 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425447

Band structure with spin-orbit coupling