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CuAg9Au2

Alexandria ALEX

Alex-ID: agm005908366 · Space group: P-1 (#2)

Basic Information

Formula
CuAg9Au2
Alex-ID
agm005908366
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.91
ų
Cell a
6.5692
Å
Cell b
5.0356
Å
Cell c
6.4973
Å
α angle
82.76
°
β angle
94.65
°
γ angle
97.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg9Au2
Cu
1.00 · 8.3%
Ag
9.00 · 75.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-36.0807
eV
Raw total energy
-36.0807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
2.8971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_110_spg2

Decomposition

Ag7Au2 Cu Ag

Computed at

2023-07-24 08:11:28.438387

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: agm005908366).

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 agm005908366
data_agm005908366
_cell_length_a     6.56918
_cell_length_b     5.03555
_cell_length_c     6.49734
_cell_angle_alpha  82.75940
_cell_angle_beta   94.64990
_cell_angle_gamma  97.54898
_cell_volume       210.91157
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.41217 0.24933 0.91833 1.00000
  Ag2 Ag 0.58783 0.75067 0.08167 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.83643 0.50006 0.83611 1.00000
  Ag5 Ag 0.67080 0.99801 0.67069 1.00000
  Ag6 Ag 0.24767 0.75564 0.75284 1.00000
  Ag7 Ag 0.16357 0.49994 0.16389 1.00000
  Ag8 Ag 0.75233 0.24436 0.24716 1.00000
  Ag9 Ag 0.32920 0.00199 0.32931 1.00000
  Au1 Au 0.08263 0.24768 0.59382 1.00000
  Au2 Au 0.91737 0.75232 0.40618 1.00000
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