• Formula : CaCuO2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.415
    b = 10.7079
    c = 3.1501
    α = 90.0
    β = 90.886
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.279
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 84868

Band structure with spin-orbit coupling