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MgSi

Alexandria ALEX

Alex-ID: agm005243516 · Space group: P1 (#1)

Basic Information

Formula
MgSi
Alex-ID
agm005243516
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.13
ų
Cell a
5.1502
Å
Cell b
5.4708
Å
Cell c
8.8735
Å
α angle
86.31
°
β angle
97.11
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSi
Mg
6.00 · 50.0%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-41.7272
eV
Raw total energy
-41.7272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4528
eV
DOS at Fermi level
3.1253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3395_spg1

Decomposition

Mg2Si Si

Computed at

2023-05-05 07:24:39.897170

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: agm005243516).

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 agm005243516
data_agm005243516
_cell_length_a     5.15016
_cell_length_b     5.47078
_cell_length_c     8.87348
_cell_angle_alpha  86.31479
_cell_angle_beta   97.11438
_cell_angle_gamma  107.78975
_cell_volume       236.13362
_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 0.15494 0.57564 0.19607 1.00000
  Mg2 Mg 0.89136 0.95892 0.77438 1.00000
  Mg3 Mg 0.36045 0.04701 0.55292 1.00000
  Mg4 Mg 0.76676 0.63586 0.44627 1.00000
  Mg5 Mg 0.28594 0.54117 0.81044 1.00000
  Mg6 Mg 0.53186 0.21650 0.17136 1.00000
  Si1 Si 0.00280 0.02734 0.22595 1.00000
  Si2 Si 0.25151 0.52208 0.51281 1.00000
  Si3 Si 0.80234 0.47948 0.92019 1.00000
  Si4 Si 0.63685 0.76097 0.06610 1.00000
  Si5 Si 0.86138 0.15793 0.45077 1.00000
  Si6 Si 0.45379 0.07701 0.87287 1.00000
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