• Formula : Ca3SnO
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.834
    b = 4.834
    c = 4.834
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.016
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Uebergangsformen zwischen den Zintlphasen und echten Salzen: die Verbindungen A3 B O mit A = Ca, Sr, Ba und B = Sn, Pb,
    Materials Research Bulletin 15, 1805 (1980)

Band structure with spin-orbit coupling