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BiBr3

Alexandria ALEX

Alex-ID: agm070911468 · Space group: P4_332 (#212)

Basic Information

Formula
BiBr3
Alex-ID
agm070911468
Elements
2
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,228.99
ų
Cell a
10.7115
Å
Cell b
10.7115
Å
Cell c
10.7115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiBr3
Bi
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.4008
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-41.1317
eV
Raw total energy
-41.1317
eV

Electronic Structure

Indirect band gap
1.2948
eV
Direct band gap
1.2950
eV
DOS at Fermi level
-0.0198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4389_spg4

Decomposition

BiBr3

Computed at

2024-08-05 17:46:04.534634

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: agm070911468).

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 agm070911468
data_agm070911468
_cell_length_a     10.71148
_cell_length_b     10.71148
_cell_length_c     10.71148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1228.98998
_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 0.62500 0.62500 0.62500 1.00000
  Bi2 Bi 0.87500 0.37500 0.12500 1.00000
  Bi3 Bi 0.37500 0.12500 0.87500 1.00000
  Bi4 Bi 0.12500 0.87500 0.37500 1.00000
  Br1 Br 0.12500 0.69776 0.55224 1.00000
  Br2 Br 0.37500 0.30224 0.05224 1.00000
  Br3 Br 0.87500 0.19776 0.94776 1.00000
  Br4 Br 0.62500 0.80224 0.44776 1.00000
  Br5 Br 0.55224 0.12500 0.69776 1.00000
  Br6 Br 0.05224 0.37500 0.30224 1.00000
  Br7 Br 0.94776 0.87500 0.19776 1.00000
  Br8 Br 0.44776 0.62500 0.80224 1.00000
  Br9 Br 0.69776 0.55224 0.12500 1.00000
  Br10 Br 0.30224 0.05224 0.37500 1.00000
  Br11 Br 0.19776 0.94776 0.87500 1.00000
  Br12 Br 0.80224 0.44776 0.62500 1.00000
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