Navigation

HEAS Data Platform · Materials Science Database

BBr

Alexandria ALEX

Alex-ID: agm004468136 · Space group: Pmn2_1 (#31)

Basic Information

Formula
BBr
Alex-ID
agm004468136
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
548.21
ų
Cell a
9.4256
Å
Cell b
4.6465
Å
Cell c
12.5173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BBr
B
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6320
eV/atom
Formation energy
0.3010
eV/atom
Corrected total energy
-46.4899
eV
Raw total energy
-46.4899
eV

Electronic Structure

Indirect band gap
0.6034
eV
Direct band gap
0.6034
eV
DOS at Fermi level
-0.7144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2352_spg31

Decomposition

BBr3 B

Computed at

2022-05-29 12:37:48.953632

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: agm004468136).

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 agm004468136
data_agm004468136
_cell_length_a     9.42563
_cell_length_b     4.64647
_cell_length_c     12.51730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.20651
_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 0.89433 0.15484 0.65144 1.00000
  B2 B 0.60567 0.84516 0.15144 1.00000
  B3 B 0.10567 0.15484 0.65144 1.00000
  B4 B 0.39433 0.84516 0.15144 1.00000
  B5 B 0.00000 0.24744 0.73847 1.00000
  B6 B 0.50000 0.75256 0.23847 1.00000
  Br1 Br 0.71709 0.96346 0.03852 1.00000
  Br2 Br 0.78291 0.03654 0.53852 1.00000
  Br3 Br 0.28291 0.96346 0.03852 1.00000
  Br4 Br 0.21709 0.03654 0.53852 1.00000
  Br5 Br 0.00000 0.38925 0.88360 1.00000
  Br6 Br 0.50000 0.61075 0.38360 1.00000
Get direct link