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Co2Ag3Br8

Alexandria ALEX

Alex-ID: agm005628151 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ag3Br8
Alex-ID
agm005628151
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.44
ų
Cell a
7.0105
Å
Cell b
8.1139
Å
Cell c
7.8479
Å
α angle
121.13
°
β angle
106.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ag3Br8
Co
2.00 · 15.4%
Ag
3.00 · 23.1%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.2859
eV/atom
Corrected total energy
-39.9009
eV
Raw total energy
-39.9009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
7.4878
Total magnetisation
7.0590
μB

Additional Information

Prototype ID

A2B3C8_232_spg12

Decomposition

CoBr3 AgBr CoBr2

Computed at

2023-06-15 17:24:11.802989

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: agm005628151).

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 agm005628151
data_agm005628151
_cell_length_a     7.01046
_cell_length_b     8.11389
_cell_length_c     7.84793
_cell_angle_alpha  121.12756
_cell_angle_beta   106.13208
_cell_angle_gamma  90.00000
_cell_volume       361.44239
_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 0.63317 0.68539 0.37078 1.00000
  Co2 Co 0.36683 0.31461 0.62922 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.71656 1.00000 1.00000
  Ag3 Ag 0.00000 0.28344 0.00000 1.00000
  Br1 Br 0.72052 0.35681 0.71361 1.00000
  Br2 Br 0.27948 0.64319 0.28639 1.00000
  Br3 Br 0.76331 0.87460 0.74920 1.00000
  Br4 Br 0.23669 0.12540 0.25080 1.00000
  Br5 Br 0.75258 0.38419 0.25087 1.00000
  Br6 Br 0.75258 0.86668 0.25087 1.00000
  Br7 Br 0.24742 0.13332 0.74913 1.00000
  Br8 Br 0.24742 0.61581 0.74913 1.00000
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