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MgSiO

Alexandria ALEX

Alex-ID: agm002117366 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MgSiO
Alex-ID
agm002117366
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
164.53
ų
Cell a
2.8415
Å
Cell b
12.2129
Å
Cell c
4.7411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSiO
Mg
4.00 · 33.3%
Si
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5299
eV/atom
Formation energy
-1.5093
eV/atom
Corrected total energy
-66.0144
eV
Raw total energy
-63.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5232
eV
DOS at Fermi level
1.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3515_spg36

Decomposition

Si MgO

Computed at

2021-11-12 15:55:03.446292

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: agm002117366).

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 agm002117366
data_agm002117366
_cell_length_a     2.84155
_cell_length_b     12.21292
_cell_length_c     4.74115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.53481
_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 0.00000 0.83437 0.71289 1.00000
  Mg2 Mg 0.00000 0.16563 0.21289 1.00000
  Mg3 Mg 0.50000 0.33437 0.71289 1.00000
  Mg4 Mg 0.50000 0.66563 0.21289 1.00000
  Si1 Si 0.00000 0.57459 0.75837 1.00000
  Si2 Si 0.00000 0.42541 0.25837 1.00000
  Si3 Si 0.50000 0.07459 0.75837 1.00000
  Si4 Si 0.50000 0.92541 0.25837 1.00000
  O1 O 0.00000 0.31775 0.01196 1.00000
  O2 O 0.00000 0.68225 0.51196 1.00000
  O3 O 0.50000 0.81775 0.01196 1.00000
  O4 O 0.50000 0.18225 0.51196 1.00000
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