Navigation

HEAS Data Platform · Materials Science Database

Br2Cl

Alexandria ALEX

Alex-ID: agm005479213 · Space group: C2/m (#12)

Basic Information

Formula
Br2Cl
Alex-ID
agm005479213
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.74
ų
Cell a
5.2391
Å
Cell b
5.2391
Å
Cell c
12.4259
Å
α angle
81.22
°
β angle
81.22
°
γ angle
48.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br2Cl
Br
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.1218
eV/atom
Corrected total energy
-9.9297
eV
Raw total energy
-9.9297
eV

Electronic Structure

Indirect band gap
0.3105
eV
Direct band gap
0.3105
eV
DOS at Fermi level
0.0897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_328_spg12

Decomposition

BrCl Br

Computed at

2023-03-19 08:49:54.776310

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: agm005479213).

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 agm005479213
data_agm005479213
_cell_length_a     5.23910
_cell_length_b     5.23910
_cell_length_c     12.42594
_cell_angle_alpha  81.21796
_cell_angle_beta   81.21796
_cell_angle_gamma  48.73314
_cell_volume       252.73673
_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 0.05688 0.05688 0.66806 1.00000
  Br2 Br 0.37630 0.37630 0.00187 1.00000
  Br3 Br 0.62370 0.62370 0.99813 1.00000
  Br4 Br 0.94312 0.94312 0.33194 1.00000
  Cl1 Cl 0.71391 0.71391 0.33937 1.00000
  Cl2 Cl 0.28609 0.28609 0.66063 1.00000
Get direct link