• Formula : K3ReC4(N2O)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.66
    b = 7.45
    c = 6.29
    α = 109.6
    β = 105.9
    γ = 115.4
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 90
  • Band gap = 2.574 eV
    Direct Gap = 2.574 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 16121

Band structure with spin-orbit coupling