BiICl2
Alexandria ALEXAlex-ID: agm079920437 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12579_spg148
BiI3 BiCl3
2025-02-04 13:05:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079920437).
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
@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…
# CIF generated by HEAS from Alexandria entry agm079920437
data_agm079920437
_cell_length_a 10.14059
_cell_length_b 12.89177
_cell_length_c 12.82245
_cell_angle_alpha 113.20973
_cell_angle_beta 105.12066
_cell_angle_gamma 105.26675
_cell_volume 1354.75271
_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 0.40080 0.79651 0.39863 1.00000
Bi2 Bi 0.59920 0.20349 0.60137 1.00000
Bi3 Bi 0.99757 0.39774 0.60219 1.00000
Bi4 Bi 0.00243 0.60226 0.39781 1.00000
Bi5 Bi 0.39511 0.39689 0.79571 1.00000
Bi6 Bi 0.60489 0.60311 0.20429 1.00000
I1 I 0.08200 0.38275 0.38312 1.00000
I2 I 0.91800 0.61725 0.61688 1.00000
I3 I 0.30257 0.38470 0.00339 1.00000
I4 I 0.69743 0.61530 0.99661 1.00000
I5 I 0.30045 0.99847 0.38193 1.00000
I6 I 0.69955 0.00153 0.61807 1.00000
Cl1 Cl 0.28502 0.78225 0.56686 1.00000
Cl2 Cl 0.71498 0.21775 0.43314 1.00000
Cl3 Cl 0.88216 0.38661 0.77286 1.00000
Cl4 Cl 0.11784 0.61339 0.22714 1.00000
Cl5 Cl 0.11038 0.22712 0.61547 1.00000
Cl6 Cl 0.88962 0.77288 0.38453 1.00000
Cl7 Cl 0.71986 0.43502 0.21669 1.00000
Cl8 Cl 0.28014 0.56498 0.78331 1.00000
Cl9 Cl 0.49624 0.21564 0.78276 1.00000
Cl10 Cl 0.50376 0.78436 0.21724 1.00000
Cl11 Cl 0.50529 0.61645 0.38926 1.00000
Cl12 Cl 0.49471 0.38355 0.61074 1.00000
