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CuAgAu

Alexandria ALEX

Alex-ID: agm003598352 · Space group: C2/m (#12)

Basic Information

Formula
CuAgAu
Alex-ID
agm003598352
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.31
ų
Cell a
4.9761
Å
Cell b
4.9761
Å
Cell c
7.5283
Å
α angle
67.88
°
β angle
67.88
°
γ angle
34.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAgAu
Cu
2.00 · 33.3%
Ag
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-20.5620
eV
Raw total energy
-20.5620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
1.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2239_spg12

Decomposition

AgAu Cu

Computed at

2022-03-15 11:21:54.238186

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: agm003598352).

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 agm003598352
data_agm003598352
_cell_length_a     4.97609
_cell_length_b     4.97608
_cell_length_c     7.52829
_cell_angle_alpha  67.88216
_cell_angle_beta   67.88206
_cell_angle_gamma  34.20009
_cell_volume       96.30659
_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 0.68331 0.18331 0.91692 1.00000
  Cu2 Cu 0.31669 0.81669 0.08308 1.00000
  Ag1 Ag 0.66393 0.16394 0.41067 1.00000
  Ag2 Ag 0.33607 0.83606 0.58933 1.00000
  Au1 Au 0.00291 0.50291 0.78285 1.00000
  Au2 Au 0.99709 0.49709 0.21715 1.00000
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