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CuAg3Au2

Alexandria ALEX

Alex-ID: agm005667435 · Space group: P-1 (#2)

Basic Information

Formula
CuAg3Au2
Alex-ID
agm005667435
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.36
ų
Cell a
5.0606
Å
Cell b
7.6005
Å
Cell c
7.0555
Å
α angle
127.30
°
β angle
88.33
°
γ angle
105.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg3Au2
Cu
2.00 · 16.7%
Ag
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-38.3221
eV
Raw total energy
-38.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0617
eV
DOS at Fermi level
2.4938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2259_spg2

Decomposition

AgAu Ag2Au Cu

Computed at

2023-08-17 15:18:30.465857

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: agm005667435).

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 agm005667435
data_agm005667435
_cell_length_a     5.06064
_cell_length_b     7.60055
_cell_length_c     7.05554
_cell_angle_alpha  127.29658
_cell_angle_beta   88.32972
_cell_angle_gamma  105.18684
_cell_volume       205.35778
_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 0.12511 0.12076 0.24951 1.00000
  Cu2 Cu 0.87489 0.87924 0.75049 1.00000
  Ag1 Ag 0.03068 0.36128 0.08033 1.00000
  Ag2 Ag 0.96932 0.63872 0.91967 1.00000
  Ag3 Ag 0.70713 0.38056 0.42250 1.00000
  Ag4 Ag 0.29287 0.61944 0.57750 1.00000
  Ag5 Ag 0.62428 0.62481 0.25047 1.00000
  Ag6 Ag 0.37572 0.37519 0.74953 1.00000
  Au1 Au 0.56617 0.88356 0.07997 1.00000
  Au2 Au 0.43383 0.11644 0.92003 1.00000
  Au3 Au 0.20296 0.87444 0.41493 1.00000
  Au4 Au 0.79704 0.12556 0.58507 1.00000
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