ZnNiO2
Alexandria ALEXAlex-ID: agm005260156 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7573_spg2
NiO ZnO
2023-05-07 11:41:57.237172
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260156).
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 agm005260156
data_agm005260156
_cell_length_a 2.95054
_cell_length_b 8.42739
_cell_length_c 8.93562
_cell_angle_alpha 73.67676
_cell_angle_beta 70.73235
_cell_angle_gamma 79.92567
_cell_volume 200.45739
_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
Zn1 Zn 0.08266 0.21797 0.55719 1.00000
Zn2 Zn 0.91734 0.78203 0.44281 1.00000
Zn3 Zn 0.47441 0.16023 0.19618 1.00000
Zn4 Zn 0.52559 0.83977 0.80382 1.00000
Ni1 Ni 0.28777 0.51304 0.70512 1.00000
Ni2 Ni 0.81689 0.12858 0.86841 1.00000
Ni3 Ni 0.18311 0.87142 0.13159 1.00000
Ni4 Ni 0.71223 0.48696 0.29488 1.00000
O1 O 0.15447 0.63715 0.27773 1.00000
O2 O 0.85847 0.86602 0.95823 1.00000
O3 O 0.14153 0.13398 0.04177 1.00000
O4 O 0.84553 0.36285 0.72227 1.00000
O5 O 0.73641 0.67668 0.67453 1.00000
O6 O 0.52306 0.08080 0.68564 1.00000
O7 O 0.26359 0.32332 0.32547 1.00000
O8 O 0.47694 0.91920 0.31436 1.00000
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