Cu2H3ClO3
Alexandria ALEXAlex-ID: agm003243293 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3_5_spg62
CuO CuCl2 H2O
2021-12-17 09:39:43.013970
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243293).
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 agm003243293
data_agm003243293
_cell_length_a 6.00745
_cell_length_b 6.91408
_cell_length_c 9.38401
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 389.77365
_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 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.50000 0.50000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Cu4 Cu 0.50000 0.00000 0.50000 1.00000
Cu5 Cu 0.17519 0.25000 0.25452 1.00000
Cu6 Cu 0.67519 0.25000 0.24548 1.00000
Cu7 Cu 0.82481 0.75000 0.74548 1.00000
Cu8 Cu 0.32481 0.75000 0.75452 1.00000
H1 H 0.70201 0.75000 0.04332 1.00000
H2 H 0.20201 0.75000 0.45668 1.00000
H3 H 0.29799 0.25000 0.95668 1.00000
H4 H 0.79799 0.25000 0.54332 1.00000
H5 H 0.41111 0.55002 0.23458 1.00000
H6 H 0.91111 0.94998 0.26542 1.00000
H7 H 0.58889 0.05002 0.76542 1.00000
H8 H 0.08889 0.44998 0.73458 1.00000
H9 H 0.58889 0.44998 0.76542 1.00000
H10 H 0.08889 0.05002 0.73458 1.00000
H11 H 0.41111 0.94998 0.23458 1.00000
H12 H 0.91111 0.55002 0.26542 1.00000
Cl1 Cl 0.36664 0.75000 0.07792 1.00000
Cl2 Cl 0.86664 0.75000 0.42208 1.00000
Cl3 Cl 0.63336 0.25000 0.92208 1.00000
Cl4 Cl 0.13336 0.25000 0.57792 1.00000
O1 O 0.14949 0.25000 0.00314 1.00000
O2 O 0.64949 0.25000 0.49686 1.00000
O3 O 0.85051 0.75000 0.99686 1.00000
O4 O 0.35051 0.75000 0.50314 1.00000
O5 O 0.42315 0.06540 0.29837 1.00000
O6 O 0.92315 0.43460 0.20163 1.00000
O7 O 0.57685 0.56540 0.70163 1.00000
O8 O 0.07685 0.93460 0.79837 1.00000
O9 O 0.57685 0.93460 0.70163 1.00000
O10 O 0.07685 0.56540 0.79837 1.00000
O11 O 0.42315 0.43460 0.29837 1.00000
O12 O 0.92315 0.06540 0.20163 1.00000
