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BiHBr3

Alexandria ALEX

Alex-ID: agm005752271 · Space group: C2/m (#12)

Basic Information

Formula
BiHBr3
Alex-ID
agm005752271
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.94
ų
Cell a
4.2520
Å
Cell b
7.7049
Å
Cell c
11.8884
Å
α angle
104.80
°
β angle
90.01
°
γ angle
105.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiHBr3
Bi
2.00 · 20.0%
H
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4592
eV/atom
Formation energy
-0.1403
eV/atom
Corrected total energy
-25.6820
eV
Raw total energy
-25.6820
eV

Electronic Structure

Indirect band gap
1.9811
eV
Direct band gap
1.9811
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9965
μB

Additional Information

Prototype ID

ABC3_1537_spg12

Decomposition

H9Br BiH9 BiBr3

Computed at

2023-07-07 16:43:07.629114

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: agm005752271).

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 agm005752271
data_agm005752271
_cell_length_a     4.25199
_cell_length_b     7.70491
_cell_length_c     11.88839
_cell_angle_alpha  104.79980
_cell_angle_beta   90.00873
_cell_angle_gamma  105.99198
_cell_volume       360.94049
_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 0.96818 0.78094 0.48968 1.00000
  Bi2 Bi 0.46051 0.76487 0.12395 1.00000
  H1 H 0.66393 0.17014 0.92578 1.00000
  H2 H 0.76475 0.37565 0.68784 1.00000
  Br1 Br 0.07409 0.99240 0.70377 1.00000
  Br2 Br 0.34412 0.53267 0.52177 1.00000
  Br3 Br 0.57757 0.00015 0.40825 1.00000
  Br4 Br 0.08457 0.01312 0.09184 1.00000
  Br5 Br 0.85112 0.54566 0.20537 1.00000
  Br6 Br 0.35459 0.55337 0.90986 1.00000
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