K3Zn2O4
Alexandria ALEXAlex-ID: agm005641857 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_14_spg15
K2Zn3O4 K2ZnO2 K5O6
2023-06-27 20:04:09.601530
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641857).
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 agm005641857
data_agm005641857
_cell_length_a 5.75230
_cell_length_b 7.43629
_cell_length_c 7.43629
_cell_angle_alpha 75.08153
_cell_angle_beta 88.06533
_cell_angle_gamma 88.06533
_cell_volume 307.09267
_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 0.95815 0.97326 0.26026 1.00000
K2 K 0.54185 0.73974 0.02674 1.00000
K3 K 0.04185 0.02674 0.73974 1.00000
K4 K 0.45815 0.26026 0.97326 1.00000
K5 K 0.25000 0.59867 0.40133 1.00000
K6 K 0.75000 0.40133 0.59867 1.00000
Zn1 Zn 0.42584 0.17500 0.40569 1.00000
Zn2 Zn 0.07416 0.59431 0.82500 1.00000
Zn3 Zn 0.57416 0.82500 0.59431 1.00000
Zn4 Zn 0.92584 0.40569 0.17500 1.00000
O1 O 0.47976 0.93826 0.32735 1.00000
O2 O 0.02024 0.67265 0.06174 1.00000
O3 O 0.52024 0.06174 0.67265 1.00000
O4 O 0.97976 0.32735 0.93826 1.00000
O5 O 0.09810 0.26339 0.39181 1.00000
O6 O 0.40190 0.60819 0.73661 1.00000
O7 O 0.90190 0.73661 0.60819 1.00000
O8 O 0.59810 0.39181 0.26339 1.00000
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