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CuAg4Au

Alexandria ALEX

Alex-ID: agm005752324 · Space group: C2/m (#12)

Basic Information

Formula
CuAg4Au
Alex-ID
agm005752324
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.07
ų
Cell a
4.7863
Å
Cell b
4.7863
Å
Cell c
5.6122
Å
α angle
74.74
°
β angle
74.74
°
γ angle
111.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg4Au
Cu
1.00 · 16.7%
Ag
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
0.1123
eV/atom
Corrected total energy
-18.1688
eV
Raw total energy
-18.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0712
eV
DOS at Fermi level
2.3189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2758_spg2

Decomposition

Ag7Au2 Cu Ag

Computed at

2023-07-28 03:43:00.827571

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: agm005752324).

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 agm005752324
data_agm005752324
_cell_length_a     4.78628
_cell_length_b     4.78628
_cell_length_c     5.61225
_cell_angle_alpha  74.74169
_cell_angle_beta   74.74168
_cell_angle_gamma  111.19639
_cell_volume       106.07204
_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 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.30211 0.16767 0.75799 1.00000
  Ag2 Ag 0.66767 0.80211 0.75799 1.00000
  Ag3 Ag 0.33233 0.19789 0.24201 1.00000
  Ag4 Ag 0.69789 0.83233 0.24201 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
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