• Formula : BaMg(CO2)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.63
    b = 4.9999
    c = 11.2419
    α = 90.0
    β = 104.73
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 52
  • Band gap = 1.5397 eV
    Direct Gap = 1.540 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 193061

Band structure with spin-orbit coupling