KZnCl3O2
Alexandria ALEXAlex-ID: agm005226944 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_171_spg14
KZnCl3O2
2023-05-12 05:58:06.829615
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226944).
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 agm005226944
data_agm005226944
_cell_length_a 11.22502
_cell_length_b 6.24148
_cell_length_c 11.57131
_cell_angle_alpha 81.93785
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 802.68185
_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
K1 K 0.68079 0.59363 0.68246 1.00000
K2 K 0.18079 0.40637 0.81754 1.00000
K3 K 0.31921 0.40637 0.31754 1.00000
K4 K 0.81921 0.59363 0.18246 1.00000
Zn1 Zn 0.60487 0.02195 0.39761 1.00000
Zn2 Zn 0.10487 0.97805 0.10239 1.00000
Zn3 Zn 0.39513 0.97805 0.60239 1.00000
Zn4 Zn 0.89513 0.02195 0.89761 1.00000
Cl1 Cl 0.59248 0.29521 0.25240 1.00000
Cl2 Cl 0.09248 0.70479 0.24760 1.00000
Cl3 Cl 0.40752 0.70479 0.74760 1.00000
Cl4 Cl 0.90752 0.29521 0.75240 1.00000
Cl5 Cl 0.74537 0.76749 0.41572 1.00000
Cl6 Cl 0.24537 0.23251 0.08428 1.00000
Cl7 Cl 0.25463 0.23251 0.58428 1.00000
Cl8 Cl 0.75463 0.76749 0.91572 1.00000
Cl9 Cl 0.41050 0.86053 0.41485 1.00000
Cl10 Cl 0.91050 0.13947 0.08515 1.00000
Cl11 Cl 0.58950 0.13947 0.58515 1.00000
Cl12 Cl 0.08950 0.86053 0.91485 1.00000
O1 O 0.52334 0.82654 0.10809 1.00000
O2 O 0.02334 0.17346 0.39191 1.00000
O3 O 0.47666 0.17346 0.89191 1.00000
O4 O 0.97666 0.82654 0.60809 1.00000
O5 O 0.57448 0.25865 0.90127 1.00000
O6 O 0.07448 0.74135 0.59873 1.00000
O7 O 0.42552 0.74135 0.09873 1.00000
O8 O 0.92552 0.25865 0.40127 1.00000
