CuH3Cl3O
Alexandria ALEXAlex-ID: agm080613283 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3_131_spg198
H3ClO CuCl2
2025-02-26 22:25:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080613283).
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 agm080613283
data_agm080613283
_cell_length_a 8.92357
_cell_length_b 8.84317
_cell_length_c 8.95633
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 706.76739
_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
Cu1 Cu 0.67550 0.72217 0.69474 1.00000
Cu2 Cu 0.82450 0.27783 0.19474 1.00000
Cu3 Cu 0.32450 0.22217 0.80526 1.00000
Cu4 Cu 0.17550 0.77783 0.30526 1.00000
H1 H 0.50042 0.90214 0.18457 1.00000
H2 H 0.99958 0.09786 0.68457 1.00000
H3 H 0.49958 0.40214 0.31543 1.00000
H4 H 0.00042 0.59786 0.81543 1.00000
H5 H 0.15006 0.53048 0.90537 1.00000
H6 H 0.65006 0.96952 0.09463 1.00000
H7 H 0.34994 0.46952 0.40537 1.00000
H8 H 0.84994 0.03048 0.59463 1.00000
H9 H 0.93059 0.18901 0.53605 1.00000
H10 H 0.06941 0.68901 0.96395 1.00000
H11 H 0.43059 0.31099 0.46395 1.00000
H12 H 0.56941 0.81099 0.03605 1.00000
Cl1 Cl 0.50090 0.70727 0.85936 1.00000
Cl2 Cl 0.99910 0.29273 0.35936 1.00000
Cl3 Cl 0.49910 0.20727 0.64064 1.00000
Cl4 Cl 0.00090 0.79273 0.14064 1.00000
Cl5 Cl 0.82279 0.52557 0.72259 1.00000
Cl6 Cl 0.32279 0.97443 0.27741 1.00000
Cl7 Cl 0.67721 0.47443 0.22259 1.00000
Cl8 Cl 0.17721 0.02557 0.77741 1.00000
Cl9 Cl 0.76359 0.85014 0.51002 1.00000
Cl10 Cl 0.23641 0.35014 0.98998 1.00000
Cl11 Cl 0.26359 0.64986 0.48998 1.00000
Cl12 Cl 0.73641 0.14986 0.01002 1.00000
O1 O 0.40233 0.37218 0.37065 1.00000
O2 O 0.09767 0.62782 0.87065 1.00000
O3 O 0.59767 0.87218 0.12935 1.00000
O4 O 0.90233 0.12782 0.62935 1.00000
