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BrCl2

Alexandria ALEX

Alex-ID: agm005455698 · Space group: C2/m (#12)

Basic Information

Formula
BrCl2
Alex-ID
agm005455698
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.32
ų
Cell a
11.8391
Å
Cell b
12.8987
Å
Cell c
12.8987
Å
α angle
160.92
°
β angle
159.55
°
γ angle
28.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrCl2
Br
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3551
eV/atom
Formation energy
-0.0397
eV/atom
Corrected total energy
-8.5991
eV
Raw total energy
-8.5991
eV

Electronic Structure

Indirect band gap
0.0595
eV
Direct band gap
0.3292
eV
DOS at Fermi level
1.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3104_spg12

Decomposition

BrCl3 BrCl

Computed at

2023-03-19 14:35:32.370697

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: agm005455698).

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 agm005455698
data_agm005455698
_cell_length_a     11.83909
_cell_length_b     12.89867
_cell_length_c     12.89867
_cell_angle_alpha  160.92085
_cell_angle_beta   159.55273
_cell_angle_gamma  28.70005
_cell_volume       224.32173
_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 0.11312 0.60406 0.50906 1.00000
  Br2 Br 0.88688 0.39594 0.49094 1.00000
  Cl1 Cl 0.99799 0.23661 0.76137 1.00000
  Cl2 Cl 0.00201 0.76339 0.23863 1.00000
  Cl3 Cl 0.70993 0.03657 0.67336 1.00000
  Cl4 Cl 0.29007 0.96343 0.32664 1.00000
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