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Co2Ag3Cl8

Alexandria ALEX

Alex-ID: agm005605769 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ag3Cl8
Alex-ID
agm005605769
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.89
ų
Cell a
6.6996
Å
Cell b
7.7467
Å
Cell c
7.4519
Å
α angle
121.32
°
β angle
105.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ag3Cl8
Co
2.00 · 15.4%
Ag
3.00 · 23.1%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.8583
eV/atom
Corrected total energy
-43.9900
eV
Raw total energy
-43.9900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.3331
Total magnetisation
7.0252
μB

Additional Information

Prototype ID

A2B3C8_99_spg12

Decomposition

CoCl3 AgCl CoCl2

Computed at

2023-06-15 16:12:26.179606

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: agm005605769).

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 agm005605769
data_agm005605769
_cell_length_a     6.69962
_cell_length_b     7.74666
_cell_length_c     7.45187
_cell_angle_alpha  121.31677
_cell_angle_beta   105.92789
_cell_angle_gamma  89.99957
_cell_volume       312.89251
_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 0.63591 0.68702 0.37404 1.00000
  Co2 Co 0.36409 0.31298 0.62596 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00001 0.71314 0.00000 1.00000
  Ag3 Ag 0.99999 0.28686 1.00000 1.00000
  Cl1 Cl 0.71149 0.35493 0.70986 1.00000
  Cl2 Cl 0.28851 0.64507 0.29014 1.00000
  Cl3 Cl 0.76400 0.87379 0.74758 1.00000
  Cl4 Cl 0.23600 0.12621 0.25242 1.00000
  Cl5 Cl 0.75012 0.38806 0.24856 1.00000
  Cl6 Cl 0.75011 0.86049 0.24855 1.00000
  Cl7 Cl 0.24989 0.13951 0.75145 1.00000
  Cl8 Cl 0.24988 0.61194 0.75144 1.00000
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