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BiCl

Alexandria ALEX

Alex-ID: agm004447722 · Space group: P6_3/m (#176)

Basic Information

Formula
BiCl
Alex-ID
agm004447722
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
458.47
ų
Cell a
11.9873
Å
Cell b
11.9873
Å
Cell c
3.6841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiCl
Bi
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
-0.6668
eV/atom
Corrected total energy
-38.8104
eV
Raw total energy
-38.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
1.4511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2513_spg176

Decomposition

BiCl3 Bi

Computed at

2022-05-29 18:02:24.112602

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: agm004447722).

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 agm004447722
data_agm004447722
_cell_length_a     11.98730
_cell_length_b     11.98730
_cell_length_c     3.68412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       458.46554
_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 0.07715 0.26055 0.25000 1.00000
  Bi2 Bi 0.81660 0.07715 0.75000 1.00000
  Bi3 Bi 0.73945 0.81660 0.25000 1.00000
  Bi4 Bi 0.92285 0.73945 0.75000 1.00000
  Bi5 Bi 0.18340 0.92285 0.25000 1.00000
  Bi6 Bi 0.26055 0.18340 0.75000 1.00000
  Cl1 Cl 0.67905 0.13784 0.25000 1.00000
  Cl2 Cl 0.54121 0.67905 0.75000 1.00000
  Cl3 Cl 0.86216 0.54121 0.25000 1.00000
  Cl4 Cl 0.32095 0.86216 0.75000 1.00000
  Cl5 Cl 0.45879 0.32095 0.25000 1.00000
  Cl6 Cl 0.13784 0.45879 0.75000 1.00000
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