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Al4Cu4Au3

Alexandria ALEX

Alex-ID: agm005709234 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Cu4Au3
Alex-ID
agm005709234
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.94
ų
Cell a
3.2582
Å
Cell b
3.2548
Å
Cell c
15.3490
Å
α angle
96.08
°
β angle
96.08
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cu4Au3
Al
4.00 · 36.4%
Cu
4.00 · 36.4%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.2357
eV/atom
Corrected total energy
-44.0471
eV
Raw total energy
-44.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

AlCu3 AlCu2Au AlAu

Computed at

2023-06-29 19:53:15.628230

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: agm005709234).

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 agm005709234
data_agm005709234
_cell_length_a     3.25819
_cell_length_b     3.25481
_cell_length_c     15.34899
_cell_angle_alpha  96.07954
_cell_angle_beta   96.07857
_cell_angle_gamma  90.02986
_cell_volume       160.93611
_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 0.55184 0.55113 0.10145 1.00000
  Al2 Al 0.44814 0.44890 0.89856 1.00000
  Al3 Al 0.81272 0.81333 0.62651 1.00000
  Al4 Al 0.18725 0.18669 0.37348 1.00000
  Cu1 Cu 0.09177 0.09088 0.18044 1.00000
  Cu2 Cu 0.27066 0.27073 0.54002 1.00000
  Cu3 Cu 0.72932 0.72929 0.45997 1.00000
  Cu4 Cu 0.90821 0.90914 0.81957 1.00000
  Au1 Au 0.64139 0.64059 0.28005 1.00000
  Au2 Au 0.35859 0.35944 0.71994 1.00000
  Au3 Au 0.99998 0.00002 0.00000 1.00000
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