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Mg(AlCu3)2

Alexandria ALEX

Alex-ID: agm005808845 · Space group: C2/c (#15)

Basic Information

Formula
Mg(AlCu3)2
Alex-ID
agm005808845
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.21
ų
Cell a
4.4867
Å
Cell b
7.5317
Å
Cell c
7.5317
Å
α angle
71.59
°
β angle
83.61
°
γ angle
83.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(AlCu3)2
Mg
2.00 · 11.1%
Al
4.00 · 22.2%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-69.7998
eV
Raw total energy
-69.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
4.7908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Mg2AlCu3 AlCu3

Computed at

2023-07-08 16:12:25.517779

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: agm005808845).

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 agm005808845
data_agm005808845
_cell_length_a     4.48673
_cell_length_b     7.53172
_cell_length_c     7.53172
_cell_angle_alpha  71.59050
_cell_angle_beta   83.61350
_cell_angle_gamma  83.61349
_cell_volume       239.21096
_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 0.25000 0.12087 0.87913 1.00000
  Mg2 Mg 0.75000 0.87913 0.12087 1.00000
  Al1 Al 0.40658 0.53646 0.78901 1.00000
  Al2 Al 0.09342 0.21099 0.46354 1.00000
  Al3 Al 0.59342 0.46354 0.21099 1.00000
  Al4 Al 0.90658 0.78901 0.53646 1.00000
  Cu1 Cu 0.46362 0.67625 0.43304 1.00000
  Cu2 Cu 0.03638 0.56696 0.32375 1.00000
  Cu3 Cu 0.53638 0.32375 0.56696 1.00000
  Cu4 Cu 0.96362 0.43304 0.67625 1.00000
  Cu5 Cu 0.64481 0.10656 0.35154 1.00000
  Cu6 Cu 0.85519 0.64846 0.89344 1.00000
  Cu7 Cu 0.35519 0.89344 0.64846 1.00000
  Cu8 Cu 0.14481 0.35154 0.10656 1.00000
  Cu9 Cu 0.30109 0.74552 0.00994 1.00000
  Cu10 Cu 0.19891 0.99006 0.25448 1.00000
  Cu11 Cu 0.69891 0.25448 0.99006 1.00000
  Cu12 Cu 0.80109 0.00994 0.74552 1.00000
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