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BiH2Br

Alexandria ALEX

Alex-ID: agm005709537 · Space group: C2/c (#15)

Basic Information

Formula
BiH2Br
Alex-ID
agm005709537
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
199.38
ų
Cell a
4.6296
Å
Cell b
4.5867
Å
Cell c
9.6639
Å
α angle
76.32
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH2Br
Bi
2.00 · 25.0%
H
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.2479
eV/atom
Corrected total energy
-26.0499
eV
Raw total energy
-26.0499
eV

Electronic Structure

Indirect band gap
0.2987
eV
Direct band gap
0.3356
eV
DOS at Fermi level
0.6744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8940_spg15

Decomposition

BiH2 BiH9 BiBr3

Computed at

2023-07-10 17:22:13.339373

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: agm005709537).

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 agm005709537
data_agm005709537
_cell_length_a     4.62958
_cell_length_b     4.58668
_cell_length_c     9.66393
_cell_angle_alpha  76.31702
_cell_angle_beta   90.00118
_cell_angle_gamma  89.97665
_cell_volume       199.38414
_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 1.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 1.00000 0.50000 1.00000
  H1 H 0.68499 0.99731 0.90822 1.00000
  H2 H 0.31500 0.00268 0.09178 1.00000
  H3 H 0.81489 0.09505 0.90871 1.00000
  H4 H 0.18512 0.90496 0.09129 1.00000
  Br1 Br 0.25009 0.62220 0.75635 1.00000
  Br2 Br 0.74991 0.37780 0.24365 1.00000
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