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Br(OF3)2

Alexandria ALEX

Alex-ID: agm005771799 · Space group: C2/c (#15)

Basic Information

Formula
Br(OF3)2
Alex-ID
agm005771799
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
268.38
ų
Cell a
7.5527
Å
Cell b
7.5527
Å
Cell c
4.8447
Å
α angle
80.82
°
β angle
80.82
°
γ angle
83.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br(OF3)2
Br
2.00 · 11.1%
O
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5653
eV/atom
Formation energy
-0.5658
eV/atom
Corrected total energy
-50.4096
eV
Raw total energy
-47.6005
eV

Electronic Structure

Indirect band gap
0.6148
eV
Direct band gap
0.6416
eV
DOS at Fermi level
-0.3080
Total magnetisation
10.0779
μB

Additional Information

Prototype ID

AB2C6_3111_spg15

Decomposition

BrF5 O2F

Computed at

2023-07-14 12:47:11.003022

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: agm005771799).

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 agm005771799
data_agm005771799
_cell_length_a     7.55266
_cell_length_b     7.55266
_cell_length_c     4.84469
_cell_angle_alpha  80.81865
_cell_angle_beta   80.81865
_cell_angle_gamma  83.87221
_cell_volume       268.37961
_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 0.75156 0.24844 0.25000 1.00000
  Br2 Br 0.24844 0.75156 0.75000 1.00000
  O1 O 0.75260 0.77384 0.01691 1.00000
  O2 O 0.22616 0.24740 0.48309 1.00000
  O3 O 0.24740 0.22616 0.98309 1.00000
  O4 O 0.77384 0.75260 0.51691 1.00000
  F1 F 0.45884 0.70091 0.51445 1.00000
  F2 F 0.29909 0.54116 0.98555 1.00000
  F3 F 0.54116 0.29909 0.48555 1.00000
  F4 F 0.70091 0.45884 0.01445 1.00000
  F5 F 0.37694 0.87617 0.94397 1.00000
  F6 F 0.12383 0.62306 0.55603 1.00000
  F7 F 0.62306 0.12383 0.05603 1.00000
  F8 F 0.87617 0.37694 0.44397 1.00000
  F9 F 0.02375 0.79786 0.00909 1.00000
  F10 F 0.20214 0.97625 0.49091 1.00000
  F11 F 0.97625 0.20214 0.99091 1.00000
  F12 F 0.79786 0.02375 0.50909 1.00000
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