CrCl3O
Alexandria ALEXAlex-ID: agm005288417 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_10630_spg14
CrCl4 CrClO Cl2O
2024-10-09 18:15:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288417).
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 agm005288417
data_agm005288417
_cell_length_a 6.09547
_cell_length_b 15.31582
_cell_length_c 12.47545
_cell_angle_alpha 90.00000
_cell_angle_beta 101.52002
_cell_angle_gamma 90.00000
_cell_volume 1141.21017
_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
Cr1 Cr 0.41889 0.49130 0.27952 1.00000
Cr2 Cr 0.58111 0.99130 0.22048 1.00000
Cr3 Cr 0.58111 0.50870 0.72048 1.00000
Cr4 Cr 0.41889 0.00870 0.77952 1.00000
Cr5 Cr 0.07144 0.29628 0.22713 1.00000
Cr6 Cr 0.92856 0.79628 0.27287 1.00000
Cr7 Cr 0.92856 0.70372 0.77287 1.00000
Cr8 Cr 0.07144 0.20372 0.72713 1.00000
Cl1 Cl 0.53634 0.55651 0.14603 1.00000
Cl2 Cl 0.46366 0.05651 0.35397 1.00000
Cl3 Cl 0.46366 0.44349 0.85397 1.00000
Cl4 Cl 0.53634 0.94349 0.64603 1.00000
Cl5 Cl 0.75770 0.48399 0.37957 1.00000
Cl6 Cl 0.24230 0.98399 0.12043 1.00000
Cl7 Cl 0.24230 0.51601 0.62043 1.00000
Cl8 Cl 0.75770 0.01601 0.87957 1.00000
Cl9 Cl 0.13858 0.42901 0.14298 1.00000
Cl10 Cl 0.86142 0.92901 0.35702 1.00000
Cl11 Cl 0.86142 0.57099 0.85702 1.00000
Cl12 Cl 0.13858 0.07099 0.64298 1.00000
Cl13 Cl 0.35128 0.35868 0.36363 1.00000
Cl14 Cl 0.64872 0.85868 0.13637 1.00000
Cl15 Cl 0.64872 0.64132 0.63637 1.00000
Cl16 Cl 0.35128 0.14132 0.86363 1.00000
Cl17 Cl 0.95569 0.23029 0.36071 1.00000
Cl18 Cl 0.04431 0.73029 0.13929 1.00000
Cl19 Cl 0.04431 0.76971 0.63929 1.00000
Cl20 Cl 0.95569 0.26971 0.86071 1.00000
Cl21 Cl 0.73175 0.30391 0.12813 1.00000
Cl22 Cl 0.26825 0.80391 0.37187 1.00000
Cl23 Cl 0.26825 0.69609 0.87187 1.00000
Cl24 Cl 0.73175 0.19609 0.62813 1.00000
O1 O 0.29127 0.56209 0.33481 1.00000
O2 O 0.70873 0.06209 0.16519 1.00000
O3 O 0.70873 0.43791 0.66519 1.00000
O4 O 0.29127 0.93791 0.83481 1.00000
O5 O 0.19862 0.22588 0.17105 1.00000
O6 O 0.80138 0.72588 0.32895 1.00000
O7 O 0.80138 0.77412 0.82895 1.00000
O8 O 0.19862 0.27412 0.67105 1.00000
