ZrCoO3
Alexandria ALEXAlex-ID: agm005913601 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6959_spg2
CoO ZrO2
2023-07-07 22:33:53.963577
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005913601).
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 agm005913601
data_agm005913601
_cell_length_a 5.74572
_cell_length_b 5.34300
_cell_length_c 5.34391
_cell_angle_alpha 119.99439
_cell_angle_beta 117.70178
_cell_angle_gamma 90.00000
_cell_volume 119.88122
_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
Zr1 Zr 0.03058 0.01011 0.52017 1.00000
Zr2 Zr 0.53058 0.51005 0.52017 1.00000
Co1 Co 0.89591 0.29831 0.09692 1.00000
Co2 Co 0.39591 0.79861 0.09692 1.00000
O1 O 0.72047 0.60518 0.00738 1.00000
O2 O 0.72027 0.90199 0.61427 1.00000
O3 O 0.71994 0.21194 0.31741 1.00000
O4 O 0.21994 0.10547 0.31741 1.00000
O5 O 0.22047 0.40220 0.00738 1.00000
O6 O 0.22027 0.71229 0.61427 1.00000
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