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Cu13Au2

Alexandria ALEX

Alex-ID: agm005529329 · Space group: R-3m (#166)

Basic Information

Formula
Cu13Au2
Alex-ID
agm005529329
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.67
ų
Cell a
6.8324
Å
Cell b
6.8324
Å
Cell c
7.2449
Å
α angle
61.87
°
β angle
61.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu13Au2
Cu
13.00 · 86.7%
Au
2.00 · 13.3%

Energy & Stability

Energy above hull
0.3531
eV/atom
Formation energy
0.3448
eV/atom
Corrected total energy
-55.4614
eV
Raw total energy
-55.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

Cu2Au5 Cu

Computed at

2023-05-29 22:45:32.188845

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: agm005529329).

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 agm005529329
data_agm005529329
_cell_length_a     6.83241
_cell_length_b     6.83241
_cell_length_c     7.24495
_cell_angle_alpha  61.86641
_cell_angle_beta   61.86640
_cell_angle_gamma  60.00000
_cell_volume       245.67437
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.15336 0.51241 0.82183 1.00000
  Cu3 Cu 0.51241 0.51241 0.82183 1.00000
  Cu4 Cu 0.51241 0.15336 0.82183 1.00000
  Cu5 Cu 0.48759 0.84664 0.17817 1.00000
  Cu6 Cu 0.84664 0.48759 0.17817 1.00000
  Cu7 Cu 0.48759 0.48759 0.17817 1.00000
  Cu8 Cu 0.10441 0.73140 0.43279 1.00000
  Cu9 Cu 0.73140 0.73140 0.43279 1.00000
  Cu10 Cu 0.73140 0.10441 0.43279 1.00000
  Cu11 Cu 0.26860 0.89559 0.56721 1.00000
  Cu12 Cu 0.89559 0.26860 0.56721 1.00000
  Cu13 Cu 0.26860 0.26860 0.56721 1.00000
  Au1 Au 0.73354 0.73354 0.79937 1.00000
  Au2 Au 0.26646 0.26646 0.20063 1.00000
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