NaPNO3
Alexandria ALEXAlex-ID: agm005255069 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_834_spg186
NaPO3 N2
2023-05-05 07:26:51.034401
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255069).
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 agm005255069
data_agm005255069
_cell_length_a 5.74837
_cell_length_b 5.74837
_cell_length_c 6.53540
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 187.02208
_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
Na1 Na 0.00000 0.00000 0.48977 1.00000
Na2 Na 0.00000 0.00000 0.98977 1.00000
P1 P 0.33333 0.66667 0.17747 1.00000
P2 P 0.66667 0.33333 0.67747 1.00000
N1 N 0.33333 0.66667 0.91698 1.00000
N2 N 0.66667 0.33333 0.41698 1.00000
O1 O 0.62858 0.81417 0.24427 1.00000
O2 O 0.18583 0.81442 0.24427 1.00000
O3 O 0.18558 0.37142 0.24427 1.00000
O4 O 0.37142 0.18583 0.74427 1.00000
O5 O 0.81417 0.18558 0.74427 1.00000
O6 O 0.81442 0.62858 0.74427 1.00000
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