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BrO

Alexandria ALEX

Alex-ID: agm002115877 · Space group: P1 (#1)

Basic Information

Formula
BrO
Alex-ID
agm002115877
Elements
2
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.16
ų
Cell a
5.5564
Å
Cell b
6.2049
Å
Cell c
7.7999
Å
α angle
89.07
°
β angle
71.28
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrO
Br
4.00 · 50.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.1644
eV/atom
Corrected total energy
-27.8398
eV
Raw total energy
-25.0307
eV

Electronic Structure

Indirect band gap
0.5904
eV
Direct band gap
0.6051
eV
DOS at Fermi level
-0.3922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1303_spg1

Decomposition

Br2O BrO4

Computed at

2021-11-12 14:14:42.085498

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: agm002115877).

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 agm002115877
data_agm002115877
_cell_length_a     5.55637
_cell_length_b     6.20493
_cell_length_c     7.79988
_cell_angle_alpha  89.07204
_cell_angle_beta   71.28322
_cell_angle_gamma  72.65002
_cell_volume       242.16393
_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
  Br1 Br 0.36895 0.66979 0.51262 1.00000
  Br2 Br 0.97704 0.87034 0.14941 1.00000
  Br3 Br 0.66698 0.66296 0.91116 1.00000
  Br4 Br 0.57829 0.37142 0.74605 1.00000
  O1 O 0.22022 0.85751 0.36731 1.00000
  O2 O 0.39213 0.07233 0.32578 1.00000
  O3 O 0.74509 0.93436 0.02994 1.00000
  O4 O 0.55544 0.03334 0.40730 1.00000
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