ICl3O
Alexandria ALEXAlex-ID: agm005754453 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8597_spg2
Cl2O ICl3 I2O5
2023-07-05 12:24:16.240060
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754453).
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 agm005754453
data_agm005754453
_cell_length_a 8.21811
_cell_length_b 8.37346
_cell_length_c 8.44829
_cell_angle_alpha 82.93156
_cell_angle_beta 52.44603
_cell_angle_gamma 59.86027
_cell_volume 384.12110
_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 0.00428 0.95238 0.72890 1.00000
I2 I 0.42310 0.24386 0.74901 1.00000
Cl1 Cl 0.43451 0.80956 0.45071 1.00000
Cl2 Cl 0.04292 0.85909 0.99079 1.00000
Cl3 Cl 0.50965 0.12837 0.01777 1.00000
Cl4 Cl 0.99309 0.38511 0.02674 1.00000
Cl5 Cl 0.38450 0.33588 0.48691 1.00000
Cl6 Cl 0.91745 0.06967 0.46058 1.00000
O1 O 0.73846 0.52163 0.70665 1.00000
O2 O 0.68396 0.67668 0.77748 1.00000
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