Zn2Cl5O2
Alexandria ALEXAlex-ID: agm005221372 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_950_spg1
Zn(ClO)2 ZnCl2 Cl2O
2023-05-08 04:06:48.007675
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221372).
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 agm005221372
data_agm005221372
_cell_length_a 6.80468
_cell_length_b 6.77961
_cell_length_c 12.43113
_cell_angle_alpha 104.35552
_cell_angle_beta 104.90000
_cell_angle_gamma 93.17388
_cell_volume 532.53561
_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
Zn1 Zn 0.83017 0.36146 0.66897 1.00000
Zn2 Zn 0.64608 0.17477 0.33127 1.00000
Zn3 Zn 0.09991 0.08851 0.17223 1.00000
Zn4 Zn 0.91459 0.90484 0.82856 1.00000
Cl1 Cl 0.01009 0.67195 0.68881 1.00000
Cl2 Cl 0.33771 0.99182 0.31110 1.00000
Cl3 Cl 0.77238 0.00944 0.18124 1.00000
Cl4 Cl 0.98581 0.23787 0.82372 1.00000
Cl5 Cl 0.50584 0.42409 0.67444 1.00000
Cl6 Cl 0.58559 0.49707 0.32171 1.00000
Cl7 Cl 0.19477 0.42337 0.18715 1.00000
Cl8 Cl 0.57668 0.80481 0.80693 1.00000
Cl9 Cl 0.86127 0.14433 0.50180 1.00000
Cl10 Cl 0.12183 0.87378 0.00026 1.00000
O1 O 0.31176 0.82785 0.53381 1.00000
O2 O 0.19526 0.67668 0.46739 1.00000
O3 O 0.56189 0.31069 0.97967 1.00000
O4 O 0.56354 0.49839 0.00538 1.00000
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