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MgAlSi

Alexandria ALEX

Alex-ID: agm002097331 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgAlSi
Alex-ID
agm002097331
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.33
ų
Cell a
4.0334
Å
Cell b
5.5624
Å
Cell c
5.9673
Å
α angle
62.40
°
β angle
71.39
°
γ angle
83.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlSi
Mg
2.00 · 33.3%
Al
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-21.2883
eV
Raw total energy
-21.2883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
1.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_707_spg1

Decomposition

MgAl19 Si Mg2Si

Computed at

2021-11-11 02:16:19.585953

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: agm002097331).

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 agm002097331
data_agm002097331
_cell_length_a     4.03339
_cell_length_b     5.56237
_cell_length_c     5.96734
_cell_angle_alpha  62.40253
_cell_angle_beta   71.39307
_cell_angle_gamma  83.64719
_cell_volume       112.33473
_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 0.15736 0.21097 0.62431 1.00000
  Mg2 Mg 0.84264 0.78903 0.37569 1.00000
  Al1 Al 0.55726 0.78643 0.95087 1.00000
  Al2 Al 0.44274 0.21357 0.04913 1.00000
  Si1 Si 0.17606 0.63971 0.75836 1.00000
  Si2 Si 0.82394 0.36029 0.24164 1.00000
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