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CuAg2

Alexandria ALEX

Alex-ID: agm005454842 · Space group: Fd-3m (#227)

Basic Information

Formula
CuAg2
Alex-ID
agm005454842
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
109.64
ų
Cell a
5.3723
Å
Cell b
5.3723
Å
Cell c
5.3723
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2
Cu
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4492
eV/atom
Formation energy
0.4492
eV/atom
Corrected total energy
-17.0299
eV
Raw total energy
-17.0299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Ag Cu

Computed at

2023-03-20 17:11:57.314417

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: agm005454842).

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 agm005454842
data_agm005454842
_cell_length_a     5.37233
_cell_length_b     5.37233
_cell_length_c     5.37233
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       109.64081
_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 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.12500 0.62500 0.12500 1.00000
  Ag2 Ag 0.12500 0.12500 0.62500 1.00000
  Ag3 Ag 0.62500 0.12500 0.12500 1.00000
  Ag4 Ag 0.12500 0.12500 0.12500 1.00000
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