• Formula : GaN5O14
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 9.2774
    b = 9.2774
    c = 6.1149
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 122
  • Band gap = 1.5613 eV
    Direct Gap = 1.575 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structures of Nitronium Tetranitratogallate and Its Reversible Solid-State Phase Transition Mediated by Nonmerohedral Twinning,
    Inorganic Chemistry 39, 4621 (2000)

Band structure with spin-orbit coupling