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CuAg

Alexandria ALEX

Alex-ID: agm005456319 · Space group: Cm (#8)

Basic Information

Formula
CuAg
Alex-ID
agm005456319
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.35
ų
Cell a
4.9476
Å
Cell b
4.9476
Å
Cell c
7.1388
Å
α angle
69.12
°
β angle
69.12
°
γ angle
33.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg
Cu
3.00 · 50.0%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
0.1357
eV/atom
Corrected total energy
-20.2194
eV
Raw total energy
-20.2194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
1.5543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Ag Cu

Computed at

2023-03-20 17:39:30.749668

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: agm005456319).

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 agm005456319
data_agm005456319
_cell_length_a     4.94757
_cell_length_b     4.94757
_cell_length_c     7.13880
_cell_angle_alpha  69.11735
_cell_angle_beta   69.11735
_cell_angle_gamma  33.85993
_cell_volume       90.35170
_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 0.32799 0.32799 0.38733 1.00000
  Cu2 Cu 0.95089 0.95089 0.57416 1.00000
  Cu3 Cu 0.29996 0.29996 0.88174 1.00000
  Ag1 Ag 0.97023 0.97023 0.04955 1.00000
  Ag2 Ag 0.64343 0.64343 0.24558 1.00000
  Ag3 Ag 0.64083 0.64083 0.69498 1.00000
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