PNO3
Alexandria ALEXAlex-ID: agm005287786 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_10665_spg64
N2O P2O5
2024-10-14 15:27:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287786).
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 agm005287786
data_agm005287786
_cell_length_a 7.43457
_cell_length_b 7.43457
_cell_length_c 11.72561
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.53377
_cell_volume 642.51328
_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
P1 P 0.10962 0.89038 0.86471 1.00000
P2 P 0.89038 0.10962 0.13529 1.00000
P3 P 0.39038 0.60962 0.36471 1.00000
P4 P 0.60962 0.39038 0.63529 1.00000
P5 P 0.21968 0.21968 0.00000 1.00000
P6 P 0.71968 0.71968 0.50000 1.00000
P7 P 0.78032 0.78032 0.00000 1.00000
P8 P 0.28032 0.28032 0.50000 1.00000
N1 N 0.69897 0.80103 0.75000 1.00000
N2 N 0.80103 0.69897 0.25000 1.00000
N3 N 0.30103 0.19897 0.25000 1.00000
N4 N 0.19897 0.30103 0.75000 1.00000
N5 N 0.43836 0.56164 0.90155 1.00000
N6 N 0.56164 0.43836 0.09845 1.00000
N7 N 0.06164 0.93836 0.40155 1.00000
N8 N 0.93836 0.06164 0.59845 1.00000
O1 O 0.98930 0.01070 0.80853 1.00000
O2 O 0.01070 0.98930 0.19147 1.00000
O3 O 0.51070 0.48930 0.30853 1.00000
O4 O 0.48930 0.51070 0.69147 1.00000
O5 O 0.22734 0.77266 0.80903 1.00000
O6 O 0.77266 0.22734 0.19097 1.00000
O7 O 0.27266 0.72734 0.30903 1.00000
O8 O 0.72734 0.27266 0.69097 1.00000
O9 O 0.26156 0.35952 0.90108 1.00000
O10 O 0.35952 0.26156 0.09892 1.00000
O11 O 0.85952 0.76156 0.40108 1.00000
O12 O 0.76156 0.85952 0.59892 1.00000
O13 O 0.73844 0.64048 0.09892 1.00000
O14 O 0.64048 0.73844 0.90108 1.00000
O15 O 0.14048 0.23844 0.59892 1.00000
O16 O 0.23844 0.14048 0.40108 1.00000
O17 O 0.23729 0.02195 0.95952 1.00000
O18 O 0.02195 0.23729 0.04048 1.00000
O19 O 0.52195 0.73729 0.45952 1.00000
O20 O 0.73729 0.52195 0.54048 1.00000
O21 O 0.76271 0.97805 0.04048 1.00000
O22 O 0.97805 0.76271 0.95952 1.00000
O23 O 0.47805 0.26271 0.54048 1.00000
O24 O 0.26271 0.47805 0.45952 1.00000
