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MgAl3Cu2

Alexandria ALEX

Alex-ID: agm005669121 · Space group: C2/m (#12)

Basic Information

Formula
MgAl3Cu2
Alex-ID
agm005669121
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.15
ų
Cell a
4.1397
Å
Cell b
8.7938
Å
Cell c
9.6926
Å
α angle
121.20
°
β angle
90.00
°
γ angle
103.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl3Cu2
Mg
3.00 · 16.7%
Al
9.00 · 50.0%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0874
eV/atom
Corrected total energy
-65.0262
eV
Raw total energy
-65.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2447_spg12

Decomposition

Mg2Al5Cu6 Al2Cu MgAl2Cu

Computed at

2023-08-22 15:59:38.159262

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: agm005669121).

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 agm005669121
data_agm005669121
_cell_length_a     4.13970
_cell_length_b     8.79377
_cell_length_c     9.69262
_cell_angle_alpha  121.20181
_cell_angle_beta   90.00000
_cell_angle_gamma  103.61382
_cell_volume       290.15366
_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 0.16226 0.32453 0.66966 1.00000
  Mg2 Mg 0.83774 0.67547 0.33034 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00635 0.01269 0.31173 1.00000
  Al2 Al 0.99365 0.98731 0.68827 1.00000
  Al3 Al 0.20196 0.40391 0.39457 1.00000
  Al4 Al 0.79804 0.59609 0.60543 1.00000
  Al5 Al 0.63215 0.26430 0.17293 1.00000
  Al6 Al 0.36785 0.73570 0.82707 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.31169 0.62338 0.04448 1.00000
  Al9 Al 0.68831 0.37662 0.95552 1.00000
  Cu1 Cu 0.20370 0.40740 0.13830 1.00000
  Cu2 Cu 0.79630 0.59260 0.86170 1.00000
  Cu3 Cu 0.47475 0.94950 0.14189 1.00000
  Cu4 Cu 0.52525 0.05050 0.85811 1.00000
  Cu5 Cu 0.37866 0.75733 0.57075 1.00000
  Cu6 Cu 0.62134 0.24267 0.42925 1.00000
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