• Formula : Sr2CuClO2
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.003
    b = 4.003
    c = 27.67899
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 150
  • Band gap = 2.4019 eV
    Direct Gap = 2.593 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber Oxocuprate, XXVI: Synthese und Struktur eines Oxohalogenocuprat(I): Sr2 Cu O2 Cl,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 116, 1 (1985)

Band structure with spin-orbit coupling