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Cs2BiCl9

Alexandria ALEX

Alex-ID: agm101155482 · Space group: P1 (#1)

Basic Information

Formula
Cs2BiCl9
Alex-ID
agm101155482
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
463.58
ų
Cell a
4.5527
Å
Cell b
10.8035
Å
Cell c
9.4740
Å
α angle
84.44
°
β angle
91.35
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BiCl9
Cs
2.00 · 16.7%
Bi
1.00 · 8.3%
Cl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.4512
eV/atom
Corrected total energy
-34.2926
eV
Raw total energy
-34.2926
eV

Electronic Structure

Indirect band gap
2.3479
eV
Direct band gap
2.3503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_657_spg1

Decomposition

CsCl7 Cs3Bi2Cl9 BiCl3

Computed at

2025-05-22 18:00:13

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: agm101155482).

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 agm101155482
data_agm101155482
_cell_length_a     4.55274
_cell_length_b     10.80347
_cell_length_c     9.47399
_cell_angle_alpha  84.44161
_cell_angle_beta   91.34534
_cell_angle_gamma  89.07885
_cell_volume       463.58391
_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
  Cs1 Cs 0.36839 0.19319 0.56333 1.00000
  Cs2 Cs 0.33873 0.69786 0.43348 1.00000
  Bi1 Bi 0.89947 0.04836 0.11208 1.00000
  Cl1 Cl 0.88323 0.13183 0.84251 1.00000
  Cl2 Cl 0.73497 0.47352 0.04122 1.00000
  Cl3 Cl 0.85914 0.45351 0.53043 1.00000
  Cl4 Cl 0.80227 0.66813 0.86024 1.00000
  Cl5 Cl 0.30571 0.88192 0.08526 1.00000
  Cl6 Cl 0.83844 0.80612 0.69041 1.00000
  Cl7 Cl 0.79861 0.46985 0.27153 1.00000
  Cl8 Cl 0.86458 0.97552 0.40099 1.00000
  Cl9 Cl 0.30647 0.20018 0.16854 1.00000
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