Zr3O2
Alexandria ALEXAlex-ID: agm002170653 · Space group: R-3c (#167)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_28_spg15
Zr5O2 ZrO2
2018-06-07 21:04:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002170653).
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
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# CIF generated by HEAS from Alexandria entry agm002170653
data_agm002170653
_cell_length_a 5.62580
_cell_length_b 5.62616
_cell_length_c 6.26920
_cell_angle_alpha 116.70047
_cell_angle_beta 89.99999
_cell_angle_gamma 119.99813
_cell_volume 146.91047
_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
O1 O 0.33744 0.67459 0.01162 1.00000
O2 O 0.16285 0.32541 0.48837 1.00000
O3 O 0.83715 0.67459 0.51162 1.00000
O4 O 0.66257 0.32541 0.98837 1.00000
Zr1 Zr 0.41878 0.49999 0.24999 1.00000
Zr2 Zr 0.08113 0.83090 0.25006 1.00000
Zr3 Zr 0.75022 0.16910 0.24993 1.00000
Zr4 Zr 0.24979 0.83090 0.75006 1.00000
Zr5 Zr 0.91888 0.16910 0.74993 1.00000
Zr6 Zr 0.58123 0.50001 0.75000 1.00000
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