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BBr3

Alexandria ALEX

Alex-ID: agm071120715 · Space group: P1 (#1)

Basic Information

Formula
BBr3
Alex-ID
agm071120715
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
696.11
ų
Cell a
6.8379
Å
Cell b
8.7009
Å
Cell c
11.7454
Å
α angle
94.65
°
β angle
90.17
°
γ angle
91.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BBr3
B
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.4940
eV/atom
Corrected total energy
-54.6886
eV
Raw total energy
-54.6886
eV

Electronic Structure

Indirect band gap
3.7596
eV
Direct band gap
3.8249
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_165_spg62

Decomposition

BBr3

Computed at

2024-10-04 05:52:24.330939

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: agm071120715).

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 agm071120715
data_agm071120715
_cell_length_a     6.83790
_cell_length_b     8.70086
_cell_length_c     11.74543
_cell_angle_alpha  94.65108
_cell_angle_beta   90.16955
_cell_angle_gamma  91.89065
_cell_volume       696.10968
_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
  B1 B 0.34145 0.22359 0.23308 1.00000
  B2 B 0.28691 0.77580 0.76964 1.00000
  B3 B 0.78543 0.72274 0.26632 1.00000
  B4 B 0.58623 0.27776 0.73089 1.00000
  Br1 Br 0.42802 0.78297 0.62996 1.00000
  Br2 Br 0.20130 0.29404 0.10755 1.00000
  Br3 Br 0.72546 0.23104 0.86421 1.00000
  Br4 Br 0.93288 0.69602 0.40132 1.00000
  Br5 Br 0.30687 0.28041 0.73277 1.00000
  Br6 Br 0.20413 0.16104 0.36375 1.00000
  Br7 Br 0.91737 0.75209 0.12631 1.00000
  Br8 Br 0.42477 0.76478 0.91016 1.00000
  Br9 Br 0.50638 0.72091 0.27175 1.00000
  Br10 Br 0.62023 0.21593 0.22788 1.00000
  Br11 Br 0.00788 0.77914 0.76852 1.00000
  Br12 Br 0.72471 0.32174 0.59589 1.00000
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