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Al2(CuAu)5

Alexandria ALEX

Alex-ID: agm005651603 · Space group: C2/m (#12)

Basic Information

Formula
Al2(CuAu)5
Alex-ID
agm005651603
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.57
ų
Cell a
3.8029
Å
Cell b
6.2021
Å
Cell c
8.4744
Å
α angle
73.79
°
β angle
77.03
°
γ angle
72.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(CuAu)5
Al
2.00 · 16.7%
Cu
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-46.4291
eV
Raw total energy
-46.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
3.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

AlCuAu4 Al2CuAu4 Cu

Computed at

2023-06-18 20:42:18.190601

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: agm005651603).

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 agm005651603
data_agm005651603
_cell_length_a     3.80286
_cell_length_b     6.20206
_cell_length_c     8.47435
_cell_angle_alpha  73.79340
_cell_angle_beta   77.03387
_cell_angle_gamma  72.14671
_cell_volume       180.56869
_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 0.91693 0.40489 0.76125 1.00000
  Al2 Al 0.08307 0.59511 0.23875 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.33382 0.33271 0.99965 1.00000
  Cu3 Cu 0.42155 0.91542 0.24148 1.00000
  Cu4 Cu 0.57845 0.08458 0.75852 1.00000
  Cu5 Cu 0.66618 0.66729 0.00035 1.00000
  Au1 Au 0.84978 0.82179 0.47866 1.00000
  Au2 Au 0.26357 0.71683 0.75603 1.00000
  Au3 Au 0.73643 0.28317 0.24397 1.00000
  Au4 Au 0.15022 0.17821 0.52134 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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