Zr2N2O
Alexandria ALEXAlex-ID: agm005248205 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_5811_spg1
Zr2N2O
2024-10-06 06:00:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248205).
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 agm005248205
data_agm005248205
_cell_length_a 8.86692
_cell_length_b 8.85696
_cell_length_c 8.87155
_cell_angle_alpha 109.70630
_cell_angle_beta 109.35549
_cell_angle_gamma 109.34731
_cell_volume 536.35838
_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 0.95893 0.24448 0.20865 1.00000
Zr2 Zr 0.50757 0.00743 0.99602 1.00000
Zr3 Zr 0.78971 0.03392 0.75853 1.00000
Zr4 Zr 0.70354 0.46195 0.23900 1.00000
Zr5 Zr 0.75103 0.77758 0.03108 1.00000
Zr6 Zr 0.74757 0.28349 0.52780 1.00000
Zr7 Zr 0.49982 0.49893 0.50179 1.00000
Zr8 Zr 0.45835 0.25222 0.71320 1.00000
Zr9 Zr 0.53220 0.74200 0.29004 1.00000
Zr10 Zr 0.00882 0.50655 0.99634 1.00000
Zr11 Zr 0.00440 0.99450 0.50684 1.00000
Zr12 Zr 0.25687 0.72357 0.46994 1.00000
Zr13 Zr 0.24540 0.21772 0.95949 1.00000
Zr14 Zr 0.22059 0.96208 0.25593 1.00000
Zr15 Zr 0.28535 0.53907 0.75309 1.00000
Zr16 Zr 0.03935 0.75209 0.78830 1.00000
N1 N 0.73952 0.22946 0.27398 1.00000
N2 N 0.46909 0.22783 0.45214 1.00000
N3 N 0.77257 0.72818 0.25820 1.00000
N4 N 0.04335 0.27443 0.01394 1.00000
N5 N 0.45679 0.46539 0.23062 1.00000
N6 N 0.27264 0.73692 0.22264 1.00000
N7 N 0.51461 0.23829 0.96397 1.00000
N8 N 0.98458 0.94978 0.72349 1.00000
N9 N 0.54115 0.53547 0.77163 1.00000
N10 N 0.95904 0.73254 0.99248 1.00000
N11 N 0.53190 0.77256 0.54541 1.00000
N12 N 0.22332 0.27154 0.73714 1.00000
N13 N 0.02820 0.48492 0.75795 1.00000
N14 N 0.72788 0.98658 0.95778 1.00000
N15 N 0.23399 0.96439 0.50656 1.00000
N16 N 0.26288 0.77202 0.72924 1.00000
O1 O 0.76125 0.03612 0.49157 1.00000
O2 O 0.27296 0.01159 0.04337 1.00000
O3 O 0.97102 0.51243 0.24483 1.00000
O4 O 0.72623 0.25794 0.77150 1.00000
O5 O 0.01637 0.05485 0.27905 1.00000
O6 O 0.48349 0.76083 0.03495 1.00000
O7 O 0.77155 0.54773 0.53768 1.00000
O8 O 0.22612 0.45062 0.46385 1.00000
