Mg3(AlCu2)4

Alexandria ALEX

Alex-ID: agm005703871 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Mg3(AlCu2)4

Alex-ID

agm005703871

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

439.05

Å³

Cell a

8.5312

Cell b

8.5312

Cell c

8.5312

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3(AlCu2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0722

eV/atom

Formation energy

-0.1256

eV/atom

Corrected total energy

-109.8587

Raw total energy

-109.8587

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.9598

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Mg2AlCu3 Mg2Al5Cu6 Al4Cu9

Computed at

2023-06-29 18:13:49.935043

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: agm005703871).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005703871
data_agm005703871
_cell_length_a     8.53122
_cell_length_b     8.53122
_cell_length_c     8.53122
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       439.05491
_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 0.73152 0.73152 0.26848 1.00000
  Mg2 Mg 0.26848 0.26848 0.73152 1.00000
  Mg3 Mg 0.73152 0.26848 0.26848 1.00000
  Mg4 Mg 0.26848 0.73152 0.73152 1.00000
  Mg5 Mg 0.73152 0.26848 0.73152 1.00000
  Mg6 Mg 0.26848 0.73152 0.26848 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.00000 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Al6 Al 0.50000 0.00000 0.50000 1.00000
  Al7 Al 0.00000 0.50000 0.00000 1.00000
  Al8 Al 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.63066 0.12311 0.12311 1.00000
  Cu2 Cu 0.36934 0.87689 0.87689 1.00000
  Cu3 Cu 0.12311 0.12311 0.63066 1.00000
  Cu4 Cu 0.12311 0.12311 0.12311 1.00000
  Cu5 Cu 0.87689 0.87689 0.36934 1.00000
  Cu6 Cu 0.87689 0.87689 0.87689 1.00000
  Cu7 Cu 0.12311 0.63066 0.12311 1.00000
  Cu8 Cu 0.87689 0.36934 0.87689 1.00000
  Cu9 Cu 0.00518 0.33161 0.33161 1.00000
  Cu10 Cu 0.99482 0.66839 0.66839 1.00000
  Cu11 Cu 0.33161 0.33161 0.00518 1.00000
  Cu12 Cu 0.33161 0.33161 0.33161 1.00000
  Cu13 Cu 0.66839 0.66839 0.99482 1.00000
  Cu14 Cu 0.66839 0.66839 0.66839 1.00000
  Cu15 Cu 0.33161 0.00518 0.33161 1.00000
  Cu16 Cu 0.66839 0.99482 0.66839 1.00000

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