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Al(Cu2Au)2

Alexandria ALEX

Alex-ID: agm005896889 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Al(Cu2Au)2
Alex-ID
agm005896889
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.43
ų
Cell a
3.6541
Å
Cell b
5.3622
Å
Cell c
5.3622
Å
α angle
79.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Cu2Au)2
Au
2.00 · 28.6%
Al
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.0609
eV/atom
Corrected total energy
-27.3663
eV
Raw total energy
-27.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

Al2CuAu4 Cu

Computed at

2023-08-30 02:39:43

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: agm005896889).

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 agm005896889
data_agm005896889
_cell_length_a     3.65412
_cell_length_b     5.36219
_cell_length_c     5.36219
_cell_angle_alpha  79.86535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.42772
_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
  Au1 Au 0.00000 0.78902 0.21098 1.00000
  Au2 Au 0.00000 0.21098 0.78902 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.72833 0.72833 1.00000
  Cu2 Cu 0.00000 0.27167 0.27167 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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