• Formula : CsCa(NO2)3
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.553
    b = 5.553
    c = 5.553
    α = 89.75
    β = 89.75
    γ = 89.75
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 70
  • Band gap = 2.7053 eV
    Direct Gap = 2.770 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 56433

Band structure with spin-orbit coupling