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BrN2F3

Alexandria ALEX

Alex-ID: agm005695545 · Space group: P-1 (#2)

Basic Information

Formula
BrN2F3
Alex-ID
agm005695545
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.73
ų
Cell a
4.3319
Å
Cell b
12.7979
Å
Cell c
6.0684
Å
α angle
122.66
°
β angle
93.34
°
γ angle
114.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrN2F3
Br
2.00 · 16.7%
N
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6234
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-46.1867
eV
Raw total energy
-46.1867
eV

Electronic Structure

Indirect band gap
1.8056
eV
Direct band gap
1.9233
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9766
μB

Additional Information

Prototype ID

AB2C3_2651_spg2

Decomposition

N2 BrF3

Computed at

2023-08-23 19:01:48.361448

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: agm005695545).

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 agm005695545
data_agm005695545
_cell_length_a     4.33194
_cell_length_b     12.79789
_cell_length_c     6.06840
_cell_angle_alpha  122.66216
_cell_angle_beta   93.33881
_cell_angle_gamma  114.46725
_cell_volume       239.73419
_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 0.45836 0.35530 0.11378 1.00000
  Br2 Br 0.54164 0.64470 0.88622 1.00000
  N1 N 0.46273 0.47373 0.84965 1.00000
  N2 N 0.23198 0.94419 0.63105 1.00000
  N3 N 0.76802 0.05581 0.36895 1.00000
  N4 N 0.53727 0.52627 0.15035 1.00000
  F1 F 0.51983 0.92225 0.11003 1.00000
  F2 F 0.48017 0.07775 0.88997 1.00000
  F3 F 0.91309 0.90006 0.68024 1.00000
  F4 F 0.92609 0.62026 0.26344 1.00000
  F5 F 0.07391 0.37974 0.73656 1.00000
  F6 F 0.08691 0.09994 0.31976 1.00000
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