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BBr3

Alexandria ALEX

Alex-ID: agm079522018 · Space group: P-1 (#2)

Basic Information

Formula
BBr3
Alex-ID
agm079522018
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
704.38
ų
Cell a
9.1711
Å
Cell b
10.5542
Å
Cell c
8.9984
Å
α angle
109.17
°
β angle
93.50
°
γ angle
117.68
°

Composition

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

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.4923
eV/atom
Corrected total energy
-54.6604
eV
Raw total energy
-54.6604
eV

Electronic Structure

Indirect band gap
3.8430
eV
Direct band gap
3.8754
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_285_spg15

Decomposition

BBr3

Computed at

2025-02-12 12:20:29.644169

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: agm079522018).

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 agm079522018
data_agm079522018
_cell_length_a     9.17114
_cell_length_b     10.55420
_cell_length_c     8.99839
_cell_angle_alpha  109.17480
_cell_angle_beta   93.50296
_cell_angle_gamma  117.67529
_cell_volume       704.38365
_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 0.28463 0.58133 0.98325 1.00000
  B2 B 0.83902 0.79284 0.26537 1.00000
  B3 B 0.70863 0.36086 0.49682 1.00000
  B4 B 0.41770 0.01495 0.75457 1.00000
  Br1 Br 0.74897 0.57288 0.16157 1.00000
  Br2 Br 0.37668 0.80156 0.08775 1.00000
  Br3 Br 0.80431 0.88061 0.47182 1.00000
  Br4 Br 0.82088 0.55494 0.68234 1.00000
  Br5 Br 0.46613 0.24834 0.41792 1.00000
  Br6 Br 0.96320 0.92454 0.15956 1.00000
  Br7 Br 0.66004 0.12628 0.83429 1.00000
  Br8 Br 0.31710 0.49292 0.77580 1.00000
  Br9 Br 0.83632 0.27608 0.38966 1.00000
  Br10 Br 0.29038 0.10021 0.86175 1.00000
  Br11 Br 0.16076 0.44997 0.08950 1.00000
  Br12 Br 0.30524 0.82170 0.56803 1.00000
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