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CoAg8

Alexandria ALEX

Alex-ID: agm005504953 · Space group: I4/mmm (#139)

Basic Information

Formula
CoAg8
Alex-ID
agm005504953
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.97
ų
Cell a
6.4931
Å
Cell b
6.4931
Å
Cell c
6.4931
Å
α angle
95.66
°
β angle
95.66
°
γ angle
143.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg8
Co
1.00 · 11.1%
Ag
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
0.1762
eV/atom
Corrected total energy
-28.3477
eV
Raw total energy
-28.3477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0397
Total magnetisation
1.9026
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Ag Co

Computed at

2023-03-19 12:40:24.428361

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: agm005504953).

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 agm005504953
data_agm005504953
_cell_length_a     6.49312
_cell_length_b     6.49312
_cell_length_c     6.49312
_cell_angle_alpha  95.65882
_cell_angle_beta   95.65882
_cell_angle_gamma  143.39745
_cell_volume       154.97201
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32942 0.00000 0.32942 1.00000
  Ag2 Ag 0.67058 0.00000 0.67058 1.00000
  Ag3 Ag 0.00000 0.67058 0.67058 1.00000
  Ag4 Ag 0.33747 0.66253 0.00000 1.00000
  Ag5 Ag 0.66253 0.66253 0.32506 1.00000
  Ag6 Ag 0.00000 0.32942 0.32942 1.00000
  Ag7 Ag 0.33747 0.33747 0.67494 1.00000
  Ag8 Ag 0.66253 0.33747 0.00000 1.00000
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