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Al6CuAu2

Alexandria ALEX

Alex-ID: agm016775520 · Space group: Immm (#71)

Basic Information

Formula
Al6CuAu2
Alex-ID
agm016775520
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.01
ų
Cell a
7.3160
Å
Cell b
7.3160
Å
Cell c
7.3160
Å
α angle
146.78
°
β angle
131.16
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6CuAu2
Al
6.00 · 66.7%
Cu
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-36.1551
eV
Raw total energy
-36.1551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1787_spg12

Decomposition

Al2Cu Al2Au

Computed at

2024-12-16 04:16:07

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: agm016775520).

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 agm016775520
data_agm016775520
_cell_length_a     7.31601
_cell_length_b     7.31601
_cell_length_c     7.31601
_cell_angle_alpha  146.78317
_cell_angle_beta   131.16294
_cell_angle_gamma  60.34304
_cell_volume       160.00625
_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 0.07829 0.33894 0.73935 1.00000
  Al2 Al 0.40041 0.66106 0.73935 1.00000
  Al3 Al 0.92171 0.66106 0.26065 1.00000
  Al4 Al 0.23448 0.00000 0.23448 1.00000
  Al5 Al 0.59959 0.33894 0.26065 1.00000
  Al6 Al 0.76552 0.00000 0.76552 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.33464 0.83464 0.50000 1.00000
  Au2 Au 0.66536 0.16536 0.50000 1.00000
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