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Br3Cl

Alexandria ALEX

Alex-ID: agm005493810 · Space group: Pm-3n (#223)

Basic Information

Formula
Br3Cl
Alex-ID
agm005493810
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
205.66
ų
Cell a
5.9027
Å
Cell b
5.9027
Å
Cell c
5.9027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br3Cl
Br
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6676
eV/atom
Formation energy
0.5056
eV/atom
Corrected total energy
-8.4998
eV
Raw total energy
-8.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3811
Total magnetisation
4.1764
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

BrCl Br

Computed at

2023-03-18 17:47:28.770944

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: agm005493810).

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 agm005493810
data_agm005493810
_cell_length_a     5.90270
_cell_length_b     5.90270
_cell_length_c     5.90270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.66103
_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 0.75000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.50000 0.00000 1.00000
  Br3 Br 0.00000 0.75000 0.50000 1.00000
  Br4 Br 0.00000 0.25000 0.50000 1.00000
  Br5 Br 0.50000 0.00000 0.25000 1.00000
  Br6 Br 0.50000 0.00000 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
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