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CoBrO

Alexandria ALEX

Alex-ID: agm005226951 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
CoBrO
Alex-ID
agm005226951
Elements
3
Sites
24
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
497.06
ų
Cell a
5.8918
Å
Cell b
6.3201
Å
Cell c
13.3484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoBrO
Co
8.00 · 33.3%
Br
8.00 · 33.3%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.7041
eV/atom
Corrected total energy
-126.9362
eV
Raw total energy
-106.3258
eV

Electronic Structure

Indirect band gap
0.5197
eV
Direct band gap
0.5423
eV
DOS at Fermi level
-0.5752
Total magnetisation
32.0005
μB

Additional Information

Prototype ID

ABC_7307_spg1

Decomposition

Co3O4 CoBr3 Br

Computed at

2023-05-10 04:05:28.510213

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: agm005226951).

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 agm005226951
data_agm005226951
_cell_length_a     5.89184
_cell_length_b     6.32013
_cell_length_c     13.34838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.05651
_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 0.20448 0.13338 0.49092 1.00000
  Co2 Co 0.70448 0.86662 0.00908 1.00000
  Co3 Co 0.79552 0.36662 0.99092 1.00000
  Co4 Co 0.29552 0.63338 0.50908 1.00000
  Co5 Co 0.79552 0.86662 0.50908 1.00000
  Co6 Co 0.29552 0.13338 0.99092 1.00000
  Co7 Co 0.20448 0.63338 0.00908 1.00000
  Co8 Co 0.70448 0.36662 0.49092 1.00000
  Br1 Br 0.93139 0.09053 0.86413 1.00000
  Br2 Br 0.43139 0.90947 0.63587 1.00000
  Br3 Br 0.06861 0.40947 0.36413 1.00000
  Br4 Br 0.56861 0.59053 0.13587 1.00000
  Br5 Br 0.06861 0.90947 0.13587 1.00000
  Br6 Br 0.56861 0.09053 0.36413 1.00000
  Br7 Br 0.93139 0.59053 0.63587 1.00000
  Br8 Br 0.43139 0.40947 0.86413 1.00000
  O1 O 0.88499 0.14395 0.54513 1.00000
  O2 O 0.38499 0.85605 0.95487 1.00000
  O3 O 0.11501 0.35605 0.04513 1.00000
  O4 O 0.61501 0.64395 0.45487 1.00000
  O5 O 0.11501 0.85605 0.45487 1.00000
  O6 O 0.61501 0.14395 0.04513 1.00000
  O7 O 0.88499 0.64395 0.95487 1.00000
  O8 O 0.38499 0.35605 0.54513 1.00000
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