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Al2Cu6Au

Alexandria ALEX

Alex-ID: agm003502003 · Space group: Immm (#71)

Basic Information

Formula
Al2Cu6Au
Alex-ID
agm003502003
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.98
ų
Cell a
4.1384
Å
Cell b
6.8305
Å
Cell c
6.8305
Å
α angle
42.79
°
β angle
72.32
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu6Au
Al
2.00 · 22.2%
Cu
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-36.2224
eV
Raw total energy
-36.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_715_spg71

Decomposition

AlCu3 AlCu2Au Cu

Computed at

2022-04-21 10:18:50.314735

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: agm003502003).

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 agm003502003
data_agm003502003
_cell_length_a     4.13836
_cell_length_b     6.83052
_cell_length_c     6.83052
_cell_angle_alpha  42.78752
_cell_angle_beta   72.32043
_cell_angle_gamma  72.32043
_cell_volume       123.98278
_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 0.84446 0.65509 0.65509 1.00000
  Al2 Al 0.15554 0.34491 0.34491 1.00000
  Cu1 Cu 0.39268 0.35169 0.86218 1.00000
  Cu2 Cu 0.21478 0.78465 0.78465 1.00000
  Cu3 Cu 0.39268 0.86218 0.35169 1.00000
  Cu4 Cu 0.60732 0.64831 0.13782 1.00000
  Cu5 Cu 0.78522 0.21535 0.21535 1.00000
  Cu6 Cu 0.60732 0.13782 0.64831 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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