Cs3Bi2Cl9
Alexandria ALEXAlex-ID: agm012177455 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs3Bi2Cl9
Alex-ID
agm012177455
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,141.83
ų
Cell a
7.8608
Å
Cell b
13.8282
Å
Cell c
23.9042
Å
α angle
55.52
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Bi2Cl9
Cs
12.00 · 21.4%
Bi
8.00 · 14.3%
Cl
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8772
eV/atom
Corrected total energy
-191.5839
eV
Raw total energy
-191.5839
eV
Electronic Structure
Indirect band gap
3.4072
eV
Direct band gap
3.4072
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C9_47_spg14
Decomposition
Cs3Bi2Cl9
Computed at
2024-10-04 05:43:59.401745
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: agm012177455).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012177455
data_agm012177455
_cell_length_a 7.86082
_cell_length_b 13.82820
_cell_length_c 23.90417
_cell_angle_alpha 55.51603
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2141.82554
_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 0.51334 0.78380 0.73101 1.00000
Cs2 Cs 0.98666 0.78380 0.23101 1.00000
Cs3 Cs 0.48666 0.21620 0.26899 1.00000
Cs4 Cs 0.01334 0.21620 0.76899 1.00000
Cs5 Cs 0.51567 0.11898 0.06314 1.00000
Cs6 Cs 0.98433 0.11898 0.56314 1.00000
Cs7 Cs 0.48433 0.88102 0.93686 1.00000
Cs8 Cs 0.01567 0.88102 0.43686 1.00000
Cs9 Cs 0.49946 0.56171 0.58891 1.00000
Cs10 Cs 0.00054 0.56171 0.08891 1.00000
Cs11 Cs 0.50054 0.43829 0.41109 1.00000
Cs12 Cs 0.99946 0.43829 0.91109 1.00000
Bi1 Bi 0.50547 0.33378 0.83505 1.00000
Bi2 Bi 0.99453 0.33378 0.33505 1.00000
Bi3 Bi 0.49453 0.66622 0.16495 1.00000
Bi4 Bi 0.00547 0.66622 0.66495 1.00000
Bi5 Bi 0.50370 0.83070 0.33593 1.00000
Bi6 Bi 0.99630 0.83070 0.83593 1.00000
Bi7 Bi 0.49630 0.16930 0.66407 1.00000
Bi8 Bi 0.00370 0.16930 0.16407 1.00000
Cl1 Cl 0.06341 0.73745 0.75623 1.00000
Cl2 Cl 0.43659 0.73745 0.25623 1.00000
Cl3 Cl 0.93659 0.26255 0.24377 1.00000
Cl4 Cl 0.56341 0.26255 0.74377 1.00000
Cl5 Cl 0.05521 0.08588 0.09106 1.00000
Cl6 Cl 0.44479 0.08588 0.59106 1.00000
Cl7 Cl 0.94479 0.91412 0.90894 1.00000
Cl8 Cl 0.55521 0.91412 0.40894 1.00000
Cl9 Cl 0.95838 0.58909 0.58868 1.00000
Cl10 Cl 0.54162 0.58909 0.08868 1.00000
Cl11 Cl 0.04162 0.41091 0.41132 1.00000
Cl12 Cl 0.45838 0.41091 0.91132 1.00000
Cl13 Cl 0.80191 0.33162 0.07141 1.00000
Cl14 Cl 0.69809 0.33162 0.57141 1.00000
Cl15 Cl 0.19809 0.66838 0.92859 1.00000
Cl16 Cl 0.30191 0.66838 0.42859 1.00000
Cl17 Cl 0.81076 0.84908 0.58826 1.00000
Cl18 Cl 0.68924 0.84908 0.08826 1.00000
Cl19 Cl 0.18924 0.15092 0.41174 1.00000
Cl20 Cl 0.31076 0.15092 0.91174 1.00000
Cl21 Cl 0.76708 0.69363 0.38860 1.00000
Cl22 Cl 0.73292 0.69363 0.88860 1.00000
Cl23 Cl 0.23292 0.30637 0.61140 1.00000
Cl24 Cl 0.26708 0.30637 0.11140 1.00000
Cl25 Cl 0.77464 0.21677 0.90517 1.00000
Cl26 Cl 0.72536 0.21677 0.40517 1.00000
Cl27 Cl 0.22536 0.78323 0.09483 1.00000
Cl28 Cl 0.27464 0.78323 0.59483 1.00000
Cl29 Cl 0.79238 0.01481 0.72502 1.00000
Cl30 Cl 0.70762 0.01481 0.22502 1.00000
Cl31 Cl 0.20762 0.98519 0.27498 1.00000
Cl32 Cl 0.29238 0.98519 0.77498 1.00000
Cl33 Cl 0.79191 0.53954 0.24423 1.00000
Cl34 Cl 0.70809 0.53954 0.74423 1.00000
Cl35 Cl 0.20809 0.46046 0.75577 1.00000
Cl36 Cl 0.29191 0.46046 0.25577 1.00000
