• Formula : Cs2Sb
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 15.985
    b = 6.319
    c = 10.995
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 184
  • Band gap = 0.3786 eV
    Direct Gap = 0.493 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur der bekannten Zintl-Phasen Cs3 Sb7und Cs4 Sb2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 626, 1992 (2000)

Band structure with spin-orbit coupling