Zr2N2O
Alexandria ALEXAlex-ID: agm003239078 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_56_spg15
Zr2N2O
2021-12-15 05:24:24.030665
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239078).
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 agm003239078
data_agm003239078
_cell_length_a 9.62457
_cell_length_b 9.62457
_cell_length_c 5.88385
_cell_angle_alpha 74.17187
_cell_angle_beta 74.17187
_cell_angle_gamma 119.93864
_cell_volume 395.99805
_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 0.52292 0.68635 0.93894 1.00000
Zr2 Zr 0.31365 0.47708 0.56106 1.00000
Zr3 Zr 0.02944 0.19261 0.41284 1.00000
Zr4 Zr 0.80739 0.97056 0.08716 1.00000
Zr5 Zr 0.35885 0.85940 0.42542 1.00000
Zr6 Zr 0.64115 0.14060 0.57458 1.00000
Zr7 Zr 0.19261 0.02944 0.91284 1.00000
Zr8 Zr 0.47708 0.31365 0.06106 1.00000
Zr9 Zr 0.14060 0.64115 0.07458 1.00000
Zr10 Zr 0.85940 0.35885 0.92542 1.00000
Zr11 Zr 0.97056 0.80739 0.58716 1.00000
Zr12 Zr 0.68635 0.52292 0.43894 1.00000
N1 N 0.31645 0.68355 0.25000 1.00000
N2 N 0.95076 0.35084 0.24721 1.00000
N3 N 0.64916 0.04924 0.25279 1.00000
N4 N 0.35084 0.95076 0.74721 1.00000
N5 N 0.68355 0.31645 0.75000 1.00000
N6 N 0.31838 0.38632 0.24328 1.00000
N7 N 0.68162 0.61368 0.75672 1.00000
N8 N 0.38632 0.31838 0.74328 1.00000
N9 N 0.04924 0.64916 0.75279 1.00000
N10 N 0.98630 0.01370 0.25000 1.00000
N11 N 0.61368 0.68162 0.25672 1.00000
N12 N 0.01370 0.98630 0.75000 1.00000
O1 O 0.71570 0.98436 0.75404 1.00000
O2 O 0.35165 0.64835 0.75000 1.00000
O3 O 0.28430 0.01564 0.24596 1.00000
O4 O 0.01564 0.28430 0.74596 1.00000
O5 O 0.64835 0.35165 0.25000 1.00000
O6 O 0.98436 0.71570 0.25404 1.00000
