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CoCu2Ag

Alexandria ALEX

Alex-ID: agm004261663 · Space group: Pmm2 (#25)

Basic Information

Formula
CoCu2Ag
Alex-ID
agm004261663
Elements
3
Sites
4
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
53.38
ų
Cell a
4.3578
Å
Cell b
2.6411
Å
Cell c
4.6377
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCu2Ag
Ag
1.00 · 25.0%
Co
1.00 · 25.0%
Cu
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3068
eV/atom
Formation energy
0.3068
eV/atom
Corrected total energy
-17.0678
eV
Raw total energy
-17.0678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.3122
Total magnetisation
1.6853
μB

Additional Information

Prototype ID

ABC2_150_spg123

Decomposition

Co Cu Ag

Computed at

2023-03-07 00:48:40.818047

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: agm004261663).

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 agm004261663
data_agm004261663
_cell_length_a     4.35784
_cell_length_b     2.64109
_cell_length_c     4.63774
_cell_angle_alpha  89.98755
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       53.37790
_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
  Ag1 Ag 0.00000 0.62477 0.45921 1.00000
  Co1 Co 0.50000 0.62544 0.80750 1.00000
  Cu1 Cu 0.00000 0.12478 0.95479 1.00000
  Cu2 Cu 0.50000 0.12500 0.27850 1.00000
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