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Al2Cu3Au2

Alexandria ALEX

Alex-ID: agm008667656 · Space group: C2/m (#12)

Basic Information

Formula
Al2Cu3Au2
Alex-ID
agm008667656
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.52
ų
Cell a
4.7324
Å
Cell b
4.7324
Å
Cell c
6.3386
Å
α angle
81.76
°
β angle
98.24
°
γ angle
133.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu3Au2
Al
2.00 · 28.6%
Cu
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.2022
eV/atom
Corrected total energy
-27.9408
eV
Raw total energy
-27.9408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

AlCu2Au AlAu

Computed at

2025-06-07 10:06:00

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: agm008667656).

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 agm008667656
data_agm008667656
_cell_length_a     4.73240
_cell_length_b     4.73240
_cell_length_c     6.33864
_cell_angle_alpha  81.76031
_cell_angle_beta   98.23969
_cell_angle_gamma  133.61354
_cell_volume       101.52184
_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
  Al1 Al 0.42575 0.57425 0.78393 1.00000
  Al2 Al 0.57425 0.42575 0.21607 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.13167 0.86833 0.93383 1.00000
  Cu3 Cu 0.86833 0.13167 0.06617 1.00000
  Au1 Au 0.28855 0.71145 0.33808 1.00000
  Au2 Au 0.71145 0.28855 0.66192 1.00000
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