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Cu2Ag5Au4

Alexandria ALEX

Alex-ID: agm005677218 · Space group: P2/m (#10)

Basic Information

Formula
Cu2Ag5Au4
Alex-ID
agm005677218
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
191.02
ų
Cell a
2.8872
Å
Cell b
7.2969
Å
Cell c
9.0952
Å
α angle
85.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ag5Au4
Cu
2.00 · 18.2%
Ag
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-35.5872
eV
Raw total energy
-35.5872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

AgAu Ag2Au Cu

Computed at

2023-06-21 12:25:30.701697

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: agm005677218).

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 agm005677218
data_agm005677218
_cell_length_a     2.88725
_cell_length_b     7.29685
_cell_length_c     9.09521
_cell_angle_alpha  85.48424
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.02119
_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 0.92918 0.63180 1.00000
  Cu2 Cu 0.00000 0.07082 0.36820 1.00000
  Ag1 Ag 0.00000 0.44960 0.32163 1.00000
  Ag2 Ag 0.00000 0.83158 0.14769 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.16842 0.85231 1.00000
  Ag5 Ag 0.00000 0.55040 0.67837 1.00000
  Au1 Au 0.50000 0.24286 0.57037 1.00000
  Au2 Au 0.50000 0.81048 0.86824 1.00000
  Au3 Au 0.50000 0.75714 0.42963 1.00000
  Au4 Au 0.50000 0.18952 0.13176 1.00000
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