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Al2Cu2Au5

Alexandria ALEX

Alex-ID: agm005567006 · Space group: P1 (#1)

Basic Information

Formula
Al2Cu2Au5
Alex-ID
agm005567006
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.73
ų
Cell a
5.7304
Å
Cell b
7.6596
Å
Cell c
9.0374
Å
α angle
118.62
°
β angle
118.22
°
γ angle
91.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu2Au5
Al
4.00 · 22.2%
Cu
4.00 · 22.2%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-67.7367
eV
Raw total energy
-67.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
5.4867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_416_spg1

Decomposition

AlCuAu4 Al2CuAu4 Cu

Computed at

2023-06-04 18:08:08.627203

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: agm005567006).

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 agm005567006
data_agm005567006
_cell_length_a     5.73036
_cell_length_b     7.65963
_cell_length_c     9.03737
_cell_angle_alpha  118.62361
_cell_angle_beta   118.21987
_cell_angle_gamma  91.17635
_cell_volume       290.73453
_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 0.02472 0.90621 0.94354 1.00000
  Al2 Al 0.43894 0.48497 0.85718 1.00000
  Al3 Al 0.74641 0.84680 0.54056 1.00000
  Al4 Al 0.45686 0.16258 0.50605 1.00000
  Cu1 Cu 0.54026 0.92266 0.93770 1.00000
  Cu2 Cu 0.52655 0.23185 0.26410 1.00000
  Cu3 Cu 0.98103 0.48781 0.85630 1.00000
  Cu4 Cu 0.23377 0.51386 0.20951 1.00000
  Au1 Au 0.44909 0.82788 0.17651 1.00000
  Au2 Au 0.21800 0.16304 0.88917 1.00000
  Au3 Au 0.92360 0.78979 0.14119 1.00000
  Au4 Au 0.72035 0.21638 0.87760 1.00000
  Au5 Au 0.53796 0.56772 0.62006 1.00000
  Au6 Au 0.03175 0.23095 0.25703 1.00000
  Au7 Au 0.04548 0.60516 0.63346 1.00000
  Au8 Au 0.72552 0.52591 0.23268 1.00000
  Au9 Au 0.27612 0.85244 0.52944 1.00000
  Au10 Au 0.95161 0.16401 0.52791 1.00000
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