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MgSiO3

Alexandria ALEX

Alex-ID: agm005288356 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
MgSiO3
Alex-ID
agm005288356
Elements
3
Sites
20
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
284.86
ų
Cell a
10.5788
Å
Cell b
7.7123
Å
Cell c
7.7123
Å
α angle
42.14
°
β angle
46.47
°
γ angle
46.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSiO3
Mg
4.00 · 20.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-3.2061
eV/atom
Corrected total energy
-151.6916
eV
Raw total energy
-143.2641
eV

Electronic Structure

Indirect band gap
4.3393
eV
Direct band gap
4.7262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4566_spg72

Decomposition

Mg2SiO4 SiO2

Computed at

2024-10-07 15:15:27

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: agm005288356).

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 agm005288356
data_agm005288356
_cell_length_a     10.57879
_cell_length_b     7.71229
_cell_length_c     7.71229
_cell_angle_alpha  42.13990
_cell_angle_beta   46.47191
_cell_angle_gamma  46.47192
_cell_volume       284.85595
_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 0.75000 0.75049 0.24951 1.00000
  Mg2 Mg 0.75000 0.25080 0.74920 1.00000
  Mg3 Mg 0.25000 0.24951 0.75049 1.00000
  Mg4 Mg 0.25000 0.74920 0.25080 1.00000
  Si1 Si 0.66683 0.75147 0.74721 1.00000
  Si2 Si 0.83317 0.25279 0.24853 1.00000
  Si3 Si 0.16683 0.74721 0.75147 1.00000
  Si4 Si 0.33317 0.24853 0.25279 1.00000
  O1 O 0.74730 0.00538 0.49554 1.00000
  O2 O 0.22369 0.60838 0.60953 1.00000
  O3 O 0.72369 0.60953 0.60838 1.00000
  O4 O 0.27631 0.39047 0.39162 1.00000
  O5 O 0.44161 0.88827 0.88983 1.00000
  O6 O 0.55839 0.11173 0.11017 1.00000
  O7 O 0.25270 0.99462 0.50446 1.00000
  O8 O 0.94161 0.88983 0.88827 1.00000
  O9 O 0.05839 0.11017 0.11173 1.00000
  O10 O 0.77631 0.39162 0.39047 1.00000
  O11 O 0.24730 0.49554 0.00538 1.00000
  O12 O 0.75270 0.50446 0.99462 1.00000
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