• Formula : Na3MoNO3
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.2463
    b = 6.2498
    c = 5.6386
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 3.4025 eV
    Direct Gap = 3.551 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 98673

Band structure with spin-orbit coupling