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Br2O4F3

Alexandria ALEX

Alex-ID: agm005691022 · Space group: P-1 (#2)

Basic Information

Formula
Br2O4F3
Alex-ID
agm005691022
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.31
ų
Cell a
3.6813
Å
Cell b
11.5298
Å
Cell c
9.4978
Å
α angle
151.92
°
β angle
78.72
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br2O4F3
Br
2.00 · 22.2%
O
4.00 · 44.4%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-0.5815
eV/atom
Corrected total energy
-32.6736
eV
Raw total energy
-29.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1223_spg2

Decomposition

Br2O BrO2F3 BrO4

Computed at

2023-06-27 21:56:56.615458

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: agm005691022).

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 agm005691022
data_agm005691022
_cell_length_a     3.68130
_cell_length_b     11.52982
_cell_length_c     9.49781
_cell_angle_alpha  151.91856
_cell_angle_beta   78.72200
_cell_angle_gamma  89.89540
_cell_volume       172.31360
_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 0.67916 0.11136 0.34290 1.00000
  Br2 Br 0.32084 0.88864 0.65710 1.00000
  O1 O 0.55434 0.85291 0.08788 1.00000
  O2 O 0.30517 0.36774 0.58623 1.00000
  O3 O 0.44566 0.14709 0.91212 1.00000
  O4 O 0.69483 0.63226 0.41377 1.00000
  F1 F 0.33077 0.79645 0.36969 1.00000
  F2 F 0.66923 0.20355 0.63031 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
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