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CoAg2

Alexandria ALEX

Alex-ID: agm005441699 · Space group: I4_1/amd (#141)

Basic Information

Formula
CoAg2
Alex-ID
agm005441699
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
97.12
ų
Cell a
13.1638
Å
Cell b
13.1638
Å
Cell c
13.1638
Å
α angle
168.09
°
β angle
168.09
°
γ angle
16.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg2
Co
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4169
eV/atom
Formation energy
0.4169
eV/atom
Corrected total energy
-23.1512
eV
Raw total energy
-23.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.2650
Total magnetisation
3.4294
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Ag Co

Computed at

2023-03-20 15:06:17.742322

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: agm005441699).

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 agm005441699
data_agm005441699
_cell_length_a     13.16381
_cell_length_b     13.16381
_cell_length_c     13.16381
_cell_angle_alpha  168.09177
_cell_angle_beta   168.09177
_cell_angle_gamma  16.87137
_cell_volume       97.11942
_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 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.42400 0.42400 0.00000 1.00000
  Ag2 Ag 0.57600 0.57600 0.00000 1.00000
  Ag3 Ag 0.17400 0.67400 0.50000 1.00000
  Ag4 Ag 0.32600 0.82600 0.50000 1.00000
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