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Br2Cl6F

Alexandria ALEX

Alex-ID: agm005653848 · Space group: C2/c (#15)

Basic Information

Formula
Br2Cl6F
Alex-ID
agm005653848
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
628.82
ų
Cell a
19.4828
Å
Cell b
7.3849
Å
Cell c
7.3849
Å
α angle
62.18
°
β angle
50.48
°
γ angle
50.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br2Cl6F
Br
4.00 · 22.2%
Cl
12.00 · 66.7%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.4658
eV/atom
Corrected total energy
-32.9635
eV
Raw total energy
-32.9635
eV

Electronic Structure

Indirect band gap
0.2501
eV
Direct band gap
0.2529
eV
DOS at Fermi level
4.9278
Total magnetisation
2.0526
μB

Additional Information

Prototype ID

AB2C6_2327_spg15

Decomposition

BrCl3 BrCl3F2

Computed at

2023-07-07 18:06:29.269071

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: agm005653848).

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 agm005653848
data_agm005653848
_cell_length_a     19.48278
_cell_length_b     7.38488
_cell_length_c     7.38487
_cell_angle_alpha  62.17575
_cell_angle_beta   50.47835
_cell_angle_gamma  50.47835
_cell_volume       628.81660
_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 0.11721 0.90399 0.82581 1.00000
  Br2 Br 0.38279 0.17419 0.09601 1.00000
  Br3 Br 0.88279 0.09601 0.17419 1.00000
  Br4 Br 0.61721 0.82581 0.90399 1.00000
  Cl1 Cl 0.48469 0.41977 0.38510 1.00000
  Cl2 Cl 0.01531 0.61490 0.58023 1.00000
  Cl3 Cl 0.51531 0.58023 0.61490 1.00000
  Cl4 Cl 0.98469 0.38510 0.41977 1.00000
  Cl5 Cl 0.68445 0.99830 0.87902 1.00000
  Cl6 Cl 0.81555 0.12098 0.00170 1.00000
  Cl7 Cl 0.31555 0.00170 0.12098 1.00000
  Cl8 Cl 0.18445 0.87902 0.99830 1.00000
  Cl9 Cl 0.09886 0.57445 0.68173 1.00000
  Cl10 Cl 0.40114 0.31827 0.42555 1.00000
  Cl11 Cl 0.90114 0.42555 0.31827 1.00000
  Cl12 Cl 0.59886 0.68173 0.57445 1.00000
  F1 F 0.25000 0.83461 0.16539 1.00000
  F2 F 0.75000 0.16539 0.83461 1.00000
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