• Formula : CsCu5S3
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.9552
    b = 8.951
    c = 9.635
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 164
  • Band gap = 0.3429 eV
    Direct Gap = 0.361 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cs Cu5 S3 - eine neue Verbindung in zwei Modifikationen,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 1395 (2001)

Band structure with spin-orbit coupling