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MgTi(SiO3)2

Alexandria ALEX

Alex-ID: agm005229480 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MgTi(SiO3)2
Alex-ID
agm005229480
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.05
ų
Cell a
6.6497
Å
Cell b
6.6497
Å
Cell c
4.9944
Å
α angle
81.69
°
β angle
81.69
°
γ angle
86.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi(SiO3)2
Mg
2.00 · 10.0%
Ti
2.00 · 10.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-3.0375
eV/atom
Corrected total energy
-160.9197
eV
Raw total energy
-152.4922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1191
eV
DOS at Fermi level
2.0284
Total magnetisation
3.9325
μB

Additional Information

Prototype ID

ABC2D6_623_spg15

Decomposition

Ti2O3 Ti5Si3O Mg2SiO4 SiO2

Computed at

2023-05-08 11:40:25.654463

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229480).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005229480
data_agm005229480
_cell_length_a     6.64966
_cell_length_b     6.64966
_cell_length_c     4.99435
_cell_angle_alpha  81.69120
_cell_angle_beta   81.69120
_cell_angle_gamma  86.51774
_cell_volume       216.04893
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.27723 0.72277 0.75000 1.00000
  Mg2 Mg 0.72277 0.27723 0.25000 1.00000
  Ti1 Ti 0.08237 0.91763 0.25000 1.00000
  Ti2 Ti 0.91763 0.08237 0.75000 1.00000
  Si1 Si 0.20929 0.39440 0.28438 1.00000
  Si2 Si 0.60560 0.79071 0.21562 1.00000
  Si3 Si 0.39440 0.20929 0.78438 1.00000
  Si4 Si 0.79071 0.60560 0.71562 1.00000
  O1 O 0.29536 0.40729 0.58381 1.00000
  O2 O 0.59271 0.70464 0.91619 1.00000
  O3 O 0.70464 0.59271 0.41619 1.00000
  O4 O 0.40729 0.29536 0.08381 1.00000
  O5 O 0.15390 0.61503 0.13131 1.00000
  O6 O 0.38497 0.84610 0.36869 1.00000
  O7 O 0.84610 0.38497 0.86869 1.00000
  O8 O 0.61503 0.15390 0.63131 1.00000
  O9 O 0.23386 0.02466 0.85008 1.00000
  O10 O 0.97534 0.76614 0.64992 1.00000
  O11 O 0.02466 0.23386 0.35008 1.00000
  O12 O 0.76614 0.97534 0.14992 1.00000
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