I2BrCl
Alexandria ALEXAlex-ID: agm005698355 · Space group: P3_121 (#152)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9112_spg152
IBr ICl
2023-07-14 15:35:23.101703
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698355).
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 agm005698355
data_agm005698355
_cell_length_a 5.46227
_cell_length_b 5.46247
_cell_length_c 24.74037
_cell_angle_alpha 89.98422
_cell_angle_beta 90.00891
_cell_angle_gamma 120.00840
_cell_volume 639.23708
_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
I1 I 0.82377 0.96358 0.58504 1.00000
I2 I 0.03597 0.85994 0.91846 1.00000
I3 I 0.14029 0.17640 0.25173 1.00000
I4 I 0.96375 0.82374 0.41491 1.00000
I5 I 0.85995 0.03622 0.08160 1.00000
I6 I 0.17617 0.14004 0.74826 1.00000
Br1 Br 0.00022 0.39354 0.16664 1.00000
Br2 Br 0.39311 0.00010 0.83339 1.00000
Br3 Br 0.60648 0.60639 0.49998 1.00000
Cl1 Cl 0.00022 0.31077 0.66661 1.00000
Cl2 Cl 0.31108 0.00024 0.33335 1.00000
Cl3 Cl 0.68901 0.68904 0.00005 1.00000
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