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Mg8(AlGa)3

Alexandria ALEX

Alex-ID: agm005691089 · Space group: C2/m (#12)

Basic Information

Formula
Mg8(AlGa)3
Alex-ID
agm005691089
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.53
ų
Cell a
6.9871
Å
Cell b
7.6957
Å
Cell c
10.4910
Å
α angle
61.47
°
β angle
47.17
°
γ angle
91.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8(AlGa)3
Mg
8.00 · 57.1%
Al
3.00 · 21.4%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
0.0451
eV/atom
Corrected total energy
-32.4502
eV
Raw total energy
-32.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
4.4851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_64_spg12

Decomposition

Mg6Al7 MgAl19 Mg2Ga

Computed at

2023-06-29 10:37:49.740994

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: agm005691089).

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 agm005691089
data_agm005691089
_cell_length_a     6.98710
_cell_length_b     7.69565
_cell_length_c     10.49096
_cell_angle_alpha  61.46829
_cell_angle_beta   47.17375
_cell_angle_gamma  91.07582
_cell_volume       307.53301
_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 0.59676 0.13722 0.63403 1.00000
  Mg2 Mg 0.40324 0.86278 0.36597 1.00000
  Mg3 Mg 0.63199 0.63403 0.13722 1.00000
  Mg4 Mg 0.36801 0.36597 0.86278 1.00000
  Mg5 Mg 0.91686 0.93059 0.41782 1.00000
  Mg6 Mg 0.08314 0.06941 0.58218 1.00000
  Mg7 Mg 0.73472 0.41781 0.93060 1.00000
  Mg8 Mg 0.26528 0.58219 0.06940 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00659 0.87032 0.12968 1.00000
  Al3 Al 0.99341 0.12968 0.87032 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.74858 0.25143 0.25142 1.00000
  Ga3 Ga 0.25142 0.74857 0.74858 1.00000
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