KZnI3O2
Alexandria ALEXAlex-ID: agm005245273 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_173_spg19
KIO3 KI3 ZnO I
2023-05-12 14:20:37.612678
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245273).
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 agm005245273
data_agm005245273
_cell_length_a 8.56200
_cell_length_b 9.18348
_cell_length_c 14.78681
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1162.67228
_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 0.91051 0.48686 0.09257 1.00000
K2 K 0.41051 0.01314 0.90743 1.00000
K3 K 0.08949 0.98686 0.40743 1.00000
K4 K 0.58949 0.51314 0.59257 1.00000
Zn1 Zn 0.36152 0.45610 0.91906 1.00000
Zn2 Zn 0.86152 0.04390 0.08094 1.00000
Zn3 Zn 0.63848 0.95610 0.58094 1.00000
Zn4 Zn 0.13848 0.54390 0.41906 1.00000
I1 I 0.36104 0.33598 0.76339 1.00000
I2 I 0.86104 0.16402 0.23661 1.00000
I3 I 0.63896 0.83598 0.73661 1.00000
I4 I 0.13896 0.66402 0.26339 1.00000
I5 I 0.52773 0.33207 0.04065 1.00000
I6 I 0.02773 0.16793 0.95935 1.00000
I7 I 0.47227 0.83207 0.45935 1.00000
I8 I 0.97227 0.66793 0.54065 1.00000
I9 I 0.19573 0.67847 0.95408 1.00000
I10 I 0.69573 0.82153 0.04592 1.00000
I11 I 0.80427 0.17847 0.54592 1.00000
I12 I 0.30427 0.32153 0.45408 1.00000
O1 O 0.83579 0.48936 0.84137 1.00000
O2 O 0.33579 0.01064 0.15863 1.00000
O3 O 0.16421 0.98936 0.65863 1.00000
O4 O 0.66421 0.51064 0.34137 1.00000
O5 O 0.82952 0.44376 0.76301 1.00000
O6 O 0.32952 0.05624 0.23699 1.00000
O7 O 0.17048 0.94376 0.73699 1.00000
O8 O 0.67048 0.55624 0.26301 1.00000
