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Co2Ag

Alexandria ALEX

Alex-ID: agm005509990 · Space group: Pnma (#62)

Basic Information

Formula
Co2Ag
Alex-ID
agm005509990
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
161.09
ų
Cell a
5.3087
Å
Cell b
3.7982
Å
Cell c
7.9892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ag
Co
8.00 · 66.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3919
eV/atom
Formation energy
0.3919
eV/atom
Corrected total energy
-63.6928
eV
Raw total energy
-63.6928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.5113
Total magnetisation
14.2448
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Ag Co

Computed at

2023-04-01 18:15:38

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: agm005509990).

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 agm005509990
data_agm005509990
_cell_length_a     5.30875
_cell_length_b     3.79816
_cell_length_c     7.98923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.09079
_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 0.09602 0.25000 0.27528 1.00000
  Co2 Co 0.10981 0.25000 0.57934 1.00000
  Co3 Co 0.39019 0.75000 0.07934 1.00000
  Co4 Co 0.40398 0.75000 0.77528 1.00000
  Co5 Co 0.59602 0.25000 0.22472 1.00000
  Co6 Co 0.60981 0.25000 0.92066 1.00000
  Co7 Co 0.89019 0.75000 0.42066 1.00000
  Co8 Co 0.90398 0.75000 0.72472 1.00000
  Ag1 Ag 0.12365 0.25000 0.91076 1.00000
  Ag2 Ag 0.37635 0.75000 0.41076 1.00000
  Ag3 Ag 0.62365 0.25000 0.58924 1.00000
  Ag4 Ag 0.87635 0.75000 0.08924 1.00000
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