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Al(CuAu)3

Alexandria ALEX

Alex-ID: agm003542979 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Al(CuAu)3
Alex-ID
agm003542979
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
318.35
ų
Cell a
4.0163
Å
Cell b
9.5669
Å
Cell c
9.5669
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CuAu)3
Al
2.00 · 14.3%
Cu
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3985
eV/atom
Formation energy
0.2472
eV/atom
Corrected total energy
-48.6547
eV
Raw total energy
-48.6547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_308_spg176

Decomposition

AlCuAu4 Al2CuAu4 Cu

Computed at

2022-03-23 09:26:21.053577

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: agm003542979).

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 agm003542979
data_agm003542979
_cell_length_a     4.01633
_cell_length_b     9.56694
_cell_length_c     9.56694
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.35065
_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 0.25000 0.66667 0.33333 1.00000
  Al2 Al 0.75000 0.33333 0.66667 1.00000
  Cu1 Cu 0.75000 0.42175 0.96425 1.00000
  Cu2 Cu 0.75000 0.54250 0.57825 1.00000
  Cu3 Cu 0.25000 0.96425 0.54250 1.00000
  Cu4 Cu 0.75000 0.03575 0.45750 1.00000
  Cu5 Cu 0.25000 0.45750 0.42175 1.00000
  Cu6 Cu 0.25000 0.57825 0.03575 1.00000
  Au1 Au 0.75000 0.75211 0.20138 1.00000
  Au2 Au 0.75000 0.44927 0.24789 1.00000
  Au3 Au 0.25000 0.20138 0.44927 1.00000
  Au4 Au 0.75000 0.79862 0.55073 1.00000
  Au5 Au 0.25000 0.55073 0.75211 1.00000
  Au6 Au 0.25000 0.24789 0.79862 1.00000
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