I2Cl3O
Alexandria ALEXAlex-ID: agm005672992 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2858_spg14
ICl3 ICl I2O5
2023-08-24 10:23:47.885637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672992).
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 agm005672992
data_agm005672992
_cell_length_a 10.33678
_cell_length_b 14.62562
_cell_length_c 7.74284
_cell_angle_alpha 90.00000
_cell_angle_beta 137.62091
_cell_angle_gamma 90.00000
_cell_volume 789.00693
_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 0.69984 0.87354 0.32047 1.00000
I2 I 0.80016 0.37354 0.17953 1.00000
I3 I 0.30016 0.12646 0.67953 1.00000
I4 I 0.19984 0.62646 0.82047 1.00000
I5 I 0.66105 0.76165 0.71712 1.00000
I6 I 0.83895 0.26165 0.78288 1.00000
I7 I 0.33895 0.23835 0.28288 1.00000
I8 I 0.16105 0.73835 0.21712 1.00000
Cl1 Cl 0.25178 0.01486 0.86934 1.00000
Cl2 Cl 0.24822 0.51486 0.63066 1.00000
Cl3 Cl 0.74822 0.98514 0.13066 1.00000
Cl4 Cl 0.75178 0.48514 0.36934 1.00000
Cl5 Cl 0.25616 0.51776 0.10397 1.00000
Cl6 Cl 0.24384 0.01776 0.39603 1.00000
Cl7 Cl 0.74384 0.48224 0.89603 1.00000
Cl8 Cl 0.75616 0.98224 0.60397 1.00000
Cl9 Cl 0.14806 0.76800 0.54484 1.00000
Cl10 Cl 0.35194 0.26800 0.95516 1.00000
Cl11 Cl 0.85194 0.23200 0.45516 1.00000
Cl12 Cl 0.64806 0.73200 0.04484 1.00000
O1 O 0.66409 0.76471 0.46395 1.00000
O2 O 0.83591 0.26471 0.03605 1.00000
O3 O 0.33591 0.23529 0.53605 1.00000
O4 O 0.16409 0.73529 0.96395 1.00000
