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MgAl

Alexandria ALEX

Alex-ID: agm005539082 · Space group: C2/m (#12)

Basic Information

Formula
MgAl
Alex-ID
agm005539082
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.21
ų
Cell a
3.3418
Å
Cell b
4.9166
Å
Cell c
5.5632
Å
α angle
113.56
°
β angle
72.50
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl
Mg
2.00 · 50.0%
Al
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-10.5246
eV
Raw total energy
-10.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
1.2448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_5_spg74

Decomposition

Mg6Al7 Mg17Al12

Computed at

2023-05-30 08:29:07.824522

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: agm005539082).

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 agm005539082
data_agm005539082
_cell_length_a     3.34184
_cell_length_b     4.91662
_cell_length_c     5.56322
_cell_angle_alpha  113.56375
_cell_angle_beta   72.49864
_cell_angle_gamma  90.27278
_cell_volume       79.20635
_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 0.38309 0.31964 0.73244 1.00000
  Mg2 Mg 0.61691 0.68036 0.26756 1.00000
  Al1 Al 0.13685 0.16703 0.22343 1.00000
  Al2 Al 0.86315 0.83297 0.77657 1.00000
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