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BiHCl3

Alexandria ALEX

Alex-ID: agm005752373 · Space group: C2/m (#12)

Basic Information

Formula
BiHCl3
Alex-ID
agm005752373
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.97
ų
Cell a
4.1205
Å
Cell b
7.4814
Å
Cell c
12.0263
Å
α angle
106.78
°
β angle
90.05
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiHCl3
Bi
2.00 · 20.0%
H
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4677
eV/atom
Formation energy
-0.6898
eV/atom
Corrected total energy
-28.6629
eV
Raw total energy
-28.6629
eV

Electronic Structure

Indirect band gap
2.2881
eV
Direct band gap
2.2926
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_6019_spg12

Decomposition

H3Cl BiH4Cl BiCl3

Computed at

2023-07-04 03:31:36.869381

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: agm005752373).

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 agm005752373
data_agm005752373
_cell_length_a     4.12049
_cell_length_b     7.48145
_cell_length_c     12.02631
_cell_angle_alpha  106.77527
_cell_angle_beta   90.04992
_cell_angle_gamma  105.96333
_cell_volume       339.97365
_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 0.95299 0.74951 0.47862 1.00000
  Bi2 Bi 0.47570 0.79629 0.13500 1.00000
  H1 H 0.66056 0.16578 0.91717 1.00000
  H2 H 0.76813 0.38001 0.69645 1.00000
  Cl1 Cl 0.04975 0.94189 0.68458 1.00000
  Cl2 Cl 0.33146 0.50646 0.49656 1.00000
  Cl3 Cl 0.56427 0.97256 0.41853 1.00000
  Cl4 Cl 0.09722 0.03933 0.11705 1.00000
  Cl5 Cl 0.86442 0.57323 0.19510 1.00000
  Cl6 Cl 0.37894 0.60389 0.92904 1.00000
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