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BrCl2F

Alexandria ALEX

Alex-ID: agm005704750 · Space group: Cc (#9)

Basic Information

Formula
BrCl2F
Alex-ID
agm005704750
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
263.20
ų
Cell a
6.0285
Å
Cell b
6.0285
Å
Cell c
8.0533
Å
α angle
72.67
°
β angle
72.67
°
γ angle
93.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrCl2F
Br
2.00 · 25.0%
Cl
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-0.5434
eV/atom
Corrected total energy
-15.5496
eV
Raw total energy
-15.5496
eV

Electronic Structure

Indirect band gap
1.2402
eV
Direct band gap
1.2419
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7130_spg1

Decomposition

BrCl3F2 BrCl

Computed at

2023-07-15 13:18:35.476099

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: agm005704750).

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 agm005704750
data_agm005704750
_cell_length_a     6.02846
_cell_length_b     6.02846
_cell_length_c     8.05331
_cell_angle_alpha  72.67037
_cell_angle_beta   72.67037
_cell_angle_gamma  93.35613
_cell_volume       263.20284
_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 0.06154 0.67725 0.26501 1.00000
  Br2 Br 0.67725 0.06154 0.76501 1.00000
  Cl1 Cl 0.32783 0.43304 0.49871 1.00000
  Cl2 Cl 0.43304 0.32783 0.99871 1.00000
  Cl3 Cl 0.90025 0.83523 0.05458 1.00000
  Cl4 Cl 0.83523 0.90025 0.55458 1.00000
  F1 F 0.48158 0.26878 0.19899 1.00000
  F2 F 0.26878 0.48158 0.69899 1.00000
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