• Formula : CaSiSnO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.167
    b = 8.912
    c = 6.688
    α = 90.0
    β = 113.36
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 3.6012 eV
    Direct Gap = 3.668 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    An infrared spectroscopic and single-crystal X-ray study of malayaite, CaSnSiO5 Sample: T = 730 K Note: x-coordinate of O1 altered from the value reported,
    Physics and Chemistry of Minerals 26, 546 (1999)

Band structure with spin-orbit coupling