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Al(Cu3Au)2

Alexandria ALEX

Alex-ID: agm005690782 · Space group: C2/m (#12)

Basic Information

Formula
Al(Cu3Au)2
Alex-ID
agm005690782
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.40
ų
Cell a
3.5977
Å
Cell b
6.0825
Å
Cell c
6.7285
Å
α angle
63.13
°
β angle
82.95
°
γ angle
74.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Cu3Au)2
Al
1.00 · 11.1%
Cu
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.0088
eV/atom
Corrected total energy
-35.3395
eV
Raw total energy
-35.3395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1157_spg12

Decomposition

Al2CuAu4 Cu

Computed at

2023-07-06 10:46:09.766146

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: agm005690782).

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 agm005690782
data_agm005690782
_cell_length_a     3.59770
_cell_length_b     6.08246
_cell_length_c     6.72845
_cell_angle_alpha  63.12824
_cell_angle_beta   82.94994
_cell_angle_gamma  74.24386
_cell_volume       126.40431
_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
  Cu1 Cu 0.16296 0.80952 0.69860 1.00000
  Cu2 Cu 0.83704 0.19048 0.30140 1.00000
  Cu3 Cu 0.32837 0.34302 1.00000 1.00000
  Cu4 Cu 0.16296 0.50811 0.30140 1.00000
  Cu5 Cu 0.83704 0.49189 0.69860 1.00000
  Cu6 Cu 0.67163 0.65698 0.00000 1.00000
  Au1 Au 0.50000 0.83867 0.32265 1.00000
  Au2 Au 0.50000 0.16133 0.67735 1.00000
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