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Co2Ag

Alexandria ALEX

Alex-ID: agm005437000 · Space group: I4/mcm (#140)

Basic Information

Formula
Co2Ag
Alex-ID
agm005437000
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
88.02
ų
Cell a
4.8676
Å
Cell b
4.8676
Å
Cell c
4.8676
Å
α angle
106.52
°
β angle
106.52
°
γ angle
115.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ag
Co
4.00 · 66.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7725
eV/atom
Formation energy
0.7725
eV/atom
Corrected total energy
-29.5628
eV
Raw total energy
-29.5628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.8631
Total magnetisation
7.0530
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ag Co

Computed at

2023-03-20 14:17:42.064717

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: agm005437000).

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 agm005437000
data_agm005437000
_cell_length_a     4.86756
_cell_length_b     4.86756
_cell_length_c     4.86756
_cell_angle_alpha  106.52405
_cell_angle_beta   106.52405
_cell_angle_gamma  115.54148
_cell_volume       88.02425
_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
  Co1 Co 0.37070 0.12930 0.50000 1.00000
  Co2 Co 0.87070 0.37070 0.24139 1.00000
  Co3 Co 0.12930 0.62930 0.75861 1.00000
  Co4 Co 0.62930 0.87070 0.50000 1.00000
  Ag1 Ag 0.25000 0.25000 0.00000 1.00000
  Ag2 Ag 0.75000 0.75000 0.00000 1.00000
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