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Co(AgBr3)2

Alexandria ALEX

Alex-ID: agm005708018 · Space group: C2/c (#15)

Basic Information

Formula
Co(AgBr3)2
Alex-ID
agm005708018
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
661.44
ų
Cell a
7.6194
Å
Cell b
9.9321
Å
Cell c
9.9321
Å
α angle
77.74
°
β angle
70.22
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(AgBr3)2
Co
2.00 · 11.1%
Ag
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.2270
eV/atom
Corrected total energy
-49.8136
eV
Raw total energy
-49.8136
eV

Electronic Structure

Indirect band gap
0.0130
eV
Direct band gap
0.0130
eV
DOS at Fermi level
16.6444
Total magnetisation
9.2355
μB

Additional Information

Prototype ID

AB2C6_1742_spg72

Decomposition

CoBr3 AgBr Br

Computed at

2023-07-06 23:26:16.999617

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: agm005708018).

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 agm005708018
data_agm005708018
_cell_length_a     7.61935
_cell_length_b     9.93207
_cell_length_c     9.93208
_cell_angle_alpha  77.73767
_cell_angle_beta   70.21620
_cell_angle_gamma  70.21621
_cell_volume       661.43731
_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 0.25000 0.20867 0.79133 1.00000
  Co2 Co 0.75000 0.79133 0.20867 1.00000
  Ag1 Ag 0.04917 0.66595 0.76443 1.00000
  Ag2 Ag 0.45083 0.23557 0.33405 1.00000
  Ag3 Ag 0.95083 0.33405 0.23557 1.00000
  Ag4 Ag 0.54917 0.76443 0.66595 1.00000
  Br1 Br 0.24935 0.82178 0.57797 1.00000
  Br2 Br 0.25065 0.42203 0.17822 1.00000
  Br3 Br 0.75065 0.17822 0.42203 1.00000
  Br4 Br 0.74935 0.57797 0.82178 1.00000
  Br5 Br 0.85107 0.77544 0.40766 1.00000
  Br6 Br 0.64893 0.59234 0.22456 1.00000
  Br7 Br 0.14893 0.22456 0.59234 1.00000
  Br8 Br 0.35107 0.40766 0.77544 1.00000
  Br9 Br 0.00357 0.80048 0.00064 1.00000
  Br10 Br 0.49643 0.99936 0.19952 1.00000
  Br11 Br 0.99643 0.19952 0.99936 1.00000
  Br12 Br 0.50357 0.00064 0.80048 1.00000
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