I4Br3Cl2
Alexandria ALEXAlex-ID: agm005652128 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_800_spg2
IBrCl IBr ICl
2023-06-27 01:14:14.801852
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652128).
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 agm005652128
data_agm005652128
_cell_length_a 16.62149
_cell_length_b 12.24900
_cell_length_c 8.56186
_cell_angle_alpha 108.57382
_cell_angle_beta 88.60289
_cell_angle_gamma 143.12647
_cell_volume 906.50121
_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 0.51659 0.87202 0.37466 1.00000
I2 I 0.02690 0.72439 0.13058 1.00000
I3 I 0.48341 0.12798 0.62534 1.00000
I4 I 0.97310 0.27561 0.86942 1.00000
I5 I 0.94351 0.11308 0.49743 1.00000
I6 I 0.50610 0.41862 0.85306 1.00000
I7 I 0.05649 0.88692 0.50257 1.00000
I8 I 0.49390 0.58138 0.14694 1.00000
Br1 Br 0.98958 0.89471 0.02437 1.00000
Br2 Br 0.54908 0.98346 0.14168 1.00000
Br3 Br 0.01042 0.10529 0.97563 1.00000
Br4 Br 0.45092 0.01654 0.85832 1.00000
Br5 Br 0.22150 0.43220 0.55184 1.00000
Br6 Br 0.77850 0.56780 0.44816 1.00000
Cl1 Cl 0.50574 0.25095 0.39475 1.00000
Cl2 Cl 0.99929 0.57143 0.82663 1.00000
Cl3 Cl 0.49426 0.74905 0.60525 1.00000
Cl4 Cl 0.00071 0.42857 0.17337 1.00000
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