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Cu3(AgAu2)2

Alexandria ALEX

Alex-ID: agm005659759 · Space group: C2/m (#12)

Basic Information

Formula
Cu3(AgAu2)2
Alex-ID
agm005659759
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.47
ų
Cell a
4.0339
Å
Cell b
4.9285
Å
Cell c
8.4795
Å
α angle
73.18
°
β angle
90.00
°
γ angle
65.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(AgAu2)2
Cu
3.00 · 33.3%
Ag
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-31.1416
eV
Raw total energy
-31.1415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

AgAu AgAu6 Cu

Computed at

2023-06-26 23:15:02.999029

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: agm005659759).

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 agm005659759
data_agm005659759
_cell_length_a     4.03393
_cell_length_b     4.92847
_cell_length_c     8.47949
_cell_angle_alpha  73.17569
_cell_angle_beta   89.99752
_cell_angle_gamma  65.52426
_cell_volume       145.46780
_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 0.34273 0.31469 0.44582 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.65727 0.68531 0.55418 1.00000
  Ag1 Ag 0.32029 0.36116 0.76618 1.00000
  Ag2 Ag 0.67971 0.63884 0.23382 1.00000
  Au1 Au 0.65900 0.68264 0.88910 1.00000
  Au2 Au 0.01639 0.96364 0.34227 1.00000
  Au3 Au 0.98361 0.03636 0.65773 1.00000
  Au4 Au 0.34100 0.31736 0.11090 1.00000
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