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BiBr

Alexandria ALEX

Alex-ID: agm005286770 · Space group: C2/m (#12)

Basic Information

Formula
BiBr
Alex-ID
agm005286770
Elements
2
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
645.07
ų
Cell a
7.7427
Å
Cell b
7.7427
Å
Cell c
21.5812
Å
α angle
71.20
°
β angle
71.20
°
γ angle
31.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiBr
Bi
8.00 · 50.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.4662
eV/atom
Corrected total energy
-51.8901
eV
Raw total energy
-51.8901
eV

Electronic Structure

Indirect band gap
0.9107
eV
Direct band gap
0.9107
eV
DOS at Fermi level
-0.0790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3371_spg12

Decomposition

BiBr3 Bi

Computed at

2023-05-07 01:12:40.446720

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: agm005286770).

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 agm005286770
data_agm005286770
_cell_length_a     7.74273
_cell_length_b     7.74273
_cell_length_c     21.58124
_cell_angle_alpha  71.19907
_cell_angle_beta   71.19907
_cell_angle_gamma  31.95232
_cell_volume       645.07364
_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
  Bi1 Bi 0.82532 0.82532 0.99365 1.00000
  Bi2 Bi 0.17468 0.17468 0.00635 1.00000
  Bi3 Bi 0.81984 0.81984 0.50539 1.00000
  Bi4 Bi 0.79251 0.79251 0.14245 1.00000
  Bi5 Bi 0.20749 0.20749 0.85755 1.00000
  Bi6 Bi 0.18016 0.18016 0.49461 1.00000
  Bi7 Bi 0.92741 0.92741 0.35584 1.00000
  Bi8 Bi 0.07259 0.07259 0.64416 1.00000
  Br1 Br 0.85236 0.85236 0.81840 1.00000
  Br2 Br 0.54383 0.54383 0.38443 1.00000
  Br3 Br 0.56278 0.56278 0.89018 1.00000
  Br4 Br 0.43722 0.43722 0.10982 1.00000
  Br5 Br 0.45617 0.45617 0.61557 1.00000
  Br6 Br 0.31824 0.31824 0.31890 1.00000
  Br7 Br 0.68176 0.68176 0.68110 1.00000
  Br8 Br 0.14764 0.14764 0.18160 1.00000
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