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BrCl5F3

Alexandria ALEX

Alex-ID: agm072159309 · Space group: P1 (#1)

Basic Information

Formula
BrCl5F3
Alex-ID
agm072159309
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.65
ų
Cell a
5.2740
Å
Cell b
7.3687
Å
Cell c
7.4703
Å
α angle
116.75
°
β angle
78.43
°
γ angle
110.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrCl5F3
Br
1.00 · 11.1%
Cl
5.00 · 55.6%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.6727
eV/atom
Corrected total energy
-18.2576
eV
Raw total energy
-18.2576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_872_spg1

Decomposition

BrF5 BrCl3F2 Cl5F

Computed at

2024-09-24 09:59:31.687351

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: agm072159309).

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 agm072159309
data_agm072159309
_cell_length_a     5.27396
_cell_length_b     7.36875
_cell_length_c     7.47034
_cell_angle_alpha  116.75452
_cell_angle_beta   78.42669
_cell_angle_gamma  110.39370
_cell_volume       242.65446
_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 0.93726 0.01464 0.98293 1.00000
  Cl1 Cl 0.55377 0.31849 0.88493 1.00000
  Cl2 Cl 0.08962 0.08500 0.27770 1.00000
  Cl3 Cl 0.79118 0.93395 0.67829 1.00000
  Cl4 Cl 0.16343 0.66877 0.78627 1.00000
  Cl5 Cl 0.72274 0.35908 0.14877 1.00000
  F1 F 0.40629 0.28820 0.67168 1.00000
  F2 F 0.02604 0.60152 0.55905 1.00000
  F3 F 0.30970 0.73033 0.01040 1.00000
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