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AlCuAu5

Alexandria ALEX

Alex-ID: agm005752067 · Space group: Cmcm (#63)

Basic Information

Formula
AlCuAu5
Alex-ID
agm005752067
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.02
ų
Cell a
4.7926
Å
Cell b
4.7926
Å
Cell c
10.8101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
80.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuAu5
Al
2.00 · 14.3%
Cu
2.00 · 14.3%
Au
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.0985
eV/atom
Corrected total energy
-49.9641
eV
Raw total energy
-49.9641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_431_spg63

Decomposition

AlCuAu4 CuAu6 Al3Au8

Computed at

2023-07-13 19:41:14.128109

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: agm005752067).

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 agm005752067
data_agm005752067
_cell_length_a     4.79259
_cell_length_b     4.79259
_cell_length_c     10.81007
_cell_angle_alpha  90.00167
_cell_angle_beta   90.00091
_cell_angle_gamma  80.68563
_cell_volume       245.02182
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.36214 0.63786 0.75000 1.00000
  Cu2 Cu 0.63786 0.36214 0.25000 1.00000
  Au1 Au 0.43746 0.16396 0.88967 1.00000
  Au2 Au 0.56256 0.83609 0.38966 1.00000
  Au3 Au 0.16396 0.43746 0.38967 1.00000
  Au4 Au 0.94519 0.05481 0.75000 1.00000
  Au5 Au 0.16391 0.43745 0.11034 1.00000
  Au6 Au 0.83609 0.56255 0.88966 1.00000
  Au7 Au 0.05481 0.94519 0.25000 1.00000
  Au8 Au 0.83604 0.56254 0.61033 1.00000
  Au9 Au 0.43744 0.16391 0.61034 1.00000
  Au10 Au 0.56254 0.83604 0.11033 1.00000
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