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InBi5Cl2

Alexandria ALEX

Alex-ID: agm003472091 · Space group: Cm (#8)

Basic Information

Formula
InBi5Cl2
Alex-ID
agm003472091
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
270.24
ų
Cell a
9.3468
Å
Cell b
9.3498
Å
Cell c
6.7372
Å
α angle
111.54
°
β angle
133.74
°
γ angle
103.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBi5Cl2
In
1.00 · 12.5%
Bi
5.00 · 62.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.3917
eV/atom
Corrected total energy
-27.8160
eV
Raw total energy
-27.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2382
eV
DOS at Fermi level
1.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_496_spg8

Decomposition

InCl2 Bi

Computed at

2022-05-02 16:08:15.640470

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: agm003472091).

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 agm003472091
data_agm003472091
_cell_length_a     9.34682
_cell_length_b     9.34975
_cell_length_c     6.73725
_cell_angle_alpha  111.53703
_cell_angle_beta   133.73570
_cell_angle_gamma  103.71920
_cell_volume       270.23832
_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
  In1 In 0.84665 0.08703 0.93375 1.00000
  Bi1 Bi 0.57044 0.30447 0.87493 1.00000
  Bi2 Bi 0.36801 0.35086 0.08855 1.00000
  Bi3 Bi 0.73769 0.72062 0.08862 1.00000
  Bi4 Bi 0.21201 0.52704 0.73899 1.00000
  Bi5 Bi 0.98120 0.83464 0.81585 1.00000
  Cl1 Cl 0.35873 0.80442 0.50664 1.00000
  Cl2 Cl 0.70228 0.14793 0.50667 1.00000
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