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Mg4Al5Ga2

Alexandria ALEX

Alex-ID: agm005677337 · Space group: P2/m (#10)

Basic Information

Formula
Mg4Al5Ga2
Alex-ID
agm005677337
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
206.62
ų
Cell a
2.9694
Å
Cell b
7.3990
Å
Cell c
9.4303
Å
α angle
85.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Al5Ga2
Mg
4.00 · 36.4%
Al
5.00 · 45.5%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-31.4103
eV
Raw total energy
-31.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

MgAl19 Mg2Ga MgGa

Computed at

2023-06-22 02:47:40.451066

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: agm005677337).

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 agm005677337
data_agm005677337
_cell_length_a     2.96938
_cell_length_b     7.39905
_cell_length_c     9.43035
_cell_angle_alpha  85.74136
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.61851
_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 0.50000 0.29034 0.55363 1.00000
  Mg2 Mg 0.50000 0.83898 0.89658 1.00000
  Mg3 Mg 0.50000 0.70966 0.44637 1.00000
  Mg4 Mg 0.50000 0.16102 0.10342 1.00000
  Al1 Al 0.00000 0.43362 0.29059 1.00000
  Al2 Al 0.00000 0.79440 0.16994 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.20560 0.83006 1.00000
  Al5 Al 0.00000 0.56638 0.70941 1.00000
  Ga1 Ga 0.00000 0.93954 0.63932 1.00000
  Ga2 Ga 0.00000 0.06046 0.36068 1.00000
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