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Bi(HBr)2

Alexandria ALEX

Alex-ID: agm005850652 · Space group: Fmmm (#69)

Basic Information

Formula
Bi(HBr)2
Alex-ID
agm005850652
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
273.24
ų
Cell a
8.3046
Å
Cell b
5.6423
Å
Cell c
9.5496
Å
α angle
71.46
°
β angle
64.41
°
γ angle
42.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(HBr)2
Bi
2.00 · 20.0%
H
4.00 · 40.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4082
eV/atom
Corrected total energy
-31.4948
eV
Raw total energy
-31.4948
eV

Electronic Structure

Indirect band gap
1.2849
eV
Direct band gap
1.6106
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2245_spg69

Decomposition

BiH2 BiH9 BiBr3

Computed at

2023-07-09 21:51:32.023327

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: agm005850652).

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 agm005850652
data_agm005850652
_cell_length_a     8.30463
_cell_length_b     5.64233
_cell_length_c     9.54958
_cell_angle_alpha  71.46447
_cell_angle_beta   64.40759
_cell_angle_gamma  42.61493
_cell_volume       273.24280
_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 0.78451 0.43099 0.50000 1.00000
  Bi2 Bi 0.21549 0.56901 0.50000 1.00000
  H1 H 0.70958 1.00000 0.99227 1.00000
  H2 H 0.29042 0.00000 0.00773 1.00000
  H3 H 0.79936 1.00000 0.99375 1.00000
  H4 H 0.20064 0.00000 0.00625 1.00000
  Br1 Br 0.61578 0.50007 0.26680 1.00000
  Br2 Br 0.88415 0.50007 0.73320 1.00000
  Br3 Br 0.38422 0.49993 0.73320 1.00000
  Br4 Br 0.11585 0.49993 0.26680 1.00000
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