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AlCu5Au2

Alexandria ALEX

Alex-ID: agm047327984 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
AlCu5Au2
Alex-ID
agm047327984
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
221.45
ų
Cell a
3.7964
Å
Cell b
5.3819
Å
Cell c
10.8388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu5Au2
Al
2.00 · 12.5%
Cu
10.00 · 62.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.0934
eV/atom
Corrected total energy
-63.6936
eV
Raw total energy
-63.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
6.5852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

Al2CuAu4 Cu

Computed at

2025-03-24 14:14:38

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: agm047327984).

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 agm047327984
data_agm047327984
_cell_length_a     3.79636
_cell_length_b     5.38185
_cell_length_c     10.83878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.45195
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.49117 0.75234 1.00000
  Cu4 Cu 0.50000 0.50883 0.24766 1.00000
  Cu5 Cu 0.50000 0.00883 0.25234 1.00000
  Cu6 Cu 0.50000 0.99117 0.74766 1.00000
  Cu7 Cu 0.00000 0.23993 0.87250 1.00000
  Cu8 Cu 0.00000 0.76007 0.12750 1.00000
  Cu9 Cu 0.00000 0.26007 0.37250 1.00000
  Cu10 Cu 0.00000 0.73993 0.62750 1.00000
  Au1 Au 0.00000 0.24433 0.62355 1.00000
  Au2 Au 0.00000 0.75567 0.37645 1.00000
  Au3 Au 0.00000 0.25567 0.12355 1.00000
  Au4 Au 0.00000 0.74433 0.87645 1.00000
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