• Formula : MnSi2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.332
    b = 8.161
    c = 6.583
    α = 90.0
    β = 114.459
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.431
    Topological Z2 indices ν = (1;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    MnSi2O5 with the titanite structure: A new high-pressure phase in the MnO-SiO2 binary,
    American Mineralogist 83, 657 (1998)

Band structure with spin-orbit coupling