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Mg(Al3Cu)3

Alexandria ALEX

Alex-ID: agm006018032 · Space group: C2/m (#12)

Basic Information

Formula
Mg(Al3Cu)3
Alex-ID
agm006018032
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.61
ų
Cell a
5.0271
Å
Cell b
6.8523
Å
Cell c
6.9059
Å
α angle
82.45
°
β angle
68.66
°
γ angle
68.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Al3Cu)3
Mg
1.00 · 7.7%
Al
9.00 · 69.2%
Cu
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.0573
eV/atom
Corrected total energy
-48.5291
eV
Raw total energy
-48.5291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.1839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

MgAl19 Al2Cu MgAl2Cu

Computed at

2023-08-09 23:14:42.102916

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: agm006018032).

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 agm006018032
data_agm006018032
_cell_length_a     5.02707
_cell_length_b     6.85228
_cell_length_c     6.90587
_cell_angle_alpha  82.44539
_cell_angle_beta   68.65575
_cell_angle_gamma  68.82526
_cell_volume       206.60991
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.70713 0.78856 0.78144 1.00000
  Al2 Al 0.29287 0.21144 0.21856 1.00000
  Al3 Al 0.51142 0.21144 0.78144 1.00000
  Al4 Al 0.48858 0.78856 0.21856 1.00000
  Al5 Al 0.65248 0.34360 0.35635 1.00000
  Al6 Al 0.34752 0.65640 0.64365 1.00000
  Al7 Al 0.99117 0.65640 0.35635 1.00000
  Al8 Al 0.00883 0.34360 0.64365 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
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