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BrCl

Alexandria ALEX

Alex-ID: agm004447735 · Space group: P6_3/m (#176)

Basic Information

Formula
BrCl
Alex-ID
agm004447735
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
522.57
ų
Cell a
11.8108
Å
Cell b
11.8108
Å
Cell c
4.3257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrCl
Br
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.2147
eV/atom
Corrected total energy
-20.1367
eV
Raw total energy
-20.1367
eV

Electronic Structure

Indirect band gap
1.9168
eV
Direct band gap
1.9168
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2295_spg194

Decomposition

BrCl

Computed at

2022-05-29 18:04:00.167910

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: agm004447735).

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 agm004447735
data_agm004447735
_cell_length_a     11.81080
_cell_length_b     11.81080
_cell_length_c     4.32567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       522.56780
_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 0.83825 0.15186 0.25000 1.00000
  Br2 Br 0.68639 0.83825 0.75000 1.00000
  Br3 Br 0.84814 0.68639 0.25000 1.00000
  Br4 Br 0.16175 0.84814 0.75000 1.00000
  Br5 Br 0.31361 0.16175 0.25000 1.00000
  Br6 Br 0.15186 0.31361 0.75000 1.00000
  Cl1 Cl 0.63565 0.10231 0.25000 1.00000
  Cl2 Cl 0.53334 0.63565 0.75000 1.00000
  Cl3 Cl 0.89769 0.53334 0.25000 1.00000
  Cl4 Cl 0.36435 0.89769 0.75000 1.00000
  Cl5 Cl 0.46666 0.36435 0.25000 1.00000
  Cl6 Cl 0.10231 0.46666 0.75000 1.00000
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