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BrO2

Alexandria ALEX

Alex-ID: agm005541985 · Space group: Cmcm (#63)

Basic Information

Formula
BrO2
Alex-ID
agm005541985
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.45
ų
Cell a
3.2065
Å
Cell b
6.3648
Å
Cell c
9.6749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrO2
Br
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4964
eV/atom
Formation energy
0.1749
eV/atom
Corrected total energy
-44.2582
eV
Raw total energy
-38.6399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1322_spg63

Decomposition

Br2O BrO4

Computed at

2023-05-28 13:25:30.300322

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: agm005541985).

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 agm005541985
data_agm005541985
_cell_length_a     3.20648
_cell_length_b     6.36476
_cell_length_c     9.67495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.45105
_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 0.75000 0.74937 0.29231 1.00000
  Br2 Br 0.25000 0.75063 0.79231 1.00000
  Br3 Br 0.75000 0.24937 0.20769 1.00000
  Br4 Br 0.25000 0.25063 0.70769 1.00000
  O1 O 0.75000 0.50069 0.75006 1.00000
  O2 O 0.25000 0.99931 0.25006 1.00000
  O3 O 0.75000 0.00069 0.74994 1.00000
  O4 O 0.25000 0.49931 0.24994 1.00000
  O5 O 0.75000 0.24925 0.03749 1.00000
  O6 O 0.25000 0.25075 0.53749 1.00000
  O7 O 0.75000 0.74925 0.46251 1.00000
  O8 O 0.25000 0.75075 0.96251 1.00000
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