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CoBr

Alexandria ALEX

Alex-ID: agm005457532 · Space group: Cm (#8)

Basic Information

Formula
CoBr
Alex-ID
agm005457532
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.02
ų
Cell a
6.5295
Å
Cell b
6.5295
Å
Cell c
6.3021
Å
α angle
67.30
°
β angle
67.30
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoBr
Co
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3200
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-25.7673
eV
Raw total energy
-25.7673
eV

Electronic Structure

Indirect band gap
0.0527
eV
Direct band gap
0.0612
eV
DOS at Fermi level
5.0012
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB_273_spg8

Decomposition

CoBr2 Co

Computed at

2023-03-20 14:53:12.827192

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: agm005457532).

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 agm005457532
data_agm005457532
_cell_length_a     6.52954
_cell_length_b     6.52954
_cell_length_c     6.30208
_cell_angle_alpha  67.30360
_cell_angle_beta   67.30360
_cell_angle_gamma  31.89264
_cell_volume       130.02485
_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 0.69237 0.69237 0.63144 1.00000
  Co2 Co 0.83449 0.83449 0.79016 1.00000
  Co3 Co 0.20569 0.20569 0.92761 1.00000
  Br1 Br 0.03892 0.03892 0.79785 1.00000
  Br2 Br 0.37134 0.37134 0.47597 1.00000
  Br3 Br 0.69053 0.69053 0.21031 1.00000
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