• Formula : Na4Mo(NO)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.868
    b = 5.894
    c = 8.847
    α = 82.04
    β = 71.82
    γ = 68.28
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 2.0429 eV
    Direct Gap = 2.120 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 73102

Band structure with spin-orbit coupling