NaPH6C2(NO)4
Alexandria ALEXAlex-ID: agm005261128 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E4F6_2_spg15
P3H30N7O12 Na5P3O10 H3C3N5 HCNO
2024-10-05 03:59:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005261128).
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 agm005261128
data_agm005261128
_cell_length_a 7.14781
_cell_length_b 7.50562
_cell_length_c 7.50562
_cell_angle_alpha 108.32418
_cell_angle_beta 97.50882
_cell_angle_gamma 97.50882
_cell_volume 372.60617
_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 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.00000 1.00000
P1 P 0.25000 0.25032 0.74968 1.00000
P2 P 0.75000 0.74968 0.25032 1.00000
H1 H 0.09175 0.11377 0.42754 1.00000
H2 H 0.40825 0.57246 0.88623 1.00000
H3 H 0.90825 0.88623 0.57246 1.00000
H4 H 0.59175 0.42754 0.11377 1.00000
H5 H 0.57760 0.23012 0.61497 1.00000
H6 H 0.92240 0.38503 0.76988 1.00000
H7 H 0.42240 0.76988 0.38503 1.00000
H8 H 0.07760 0.61497 0.23012 1.00000
H9 H 0.64846 0.24008 0.39952 1.00000
H10 H 0.85154 0.60048 0.75992 1.00000
H11 H 0.35154 0.75992 0.60048 1.00000
H12 H 0.14846 0.39952 0.24008 1.00000
C1 C 0.36090 0.19578 0.39577 1.00000
C2 C 0.13910 0.60423 0.80422 1.00000
C3 C 0.63910 0.80422 0.60423 1.00000
C4 C 0.86090 0.39577 0.19578 1.00000
N1 N 0.22503 0.17810 0.50686 1.00000
N2 N 0.27497 0.49314 0.82190 1.00000
N3 N 0.77497 0.82190 0.49314 1.00000
N4 N 0.72503 0.50686 0.17810 1.00000
N5 N 0.54657 0.24222 0.48299 1.00000
N6 N 0.95343 0.51701 0.75778 1.00000
N7 N 0.45343 0.75778 0.51701 1.00000
N8 N 0.04657 0.48299 0.24222 1.00000
O1 O 0.06029 0.16783 0.78432 1.00000
O2 O 0.43971 0.21568 0.83217 1.00000
O3 O 0.93971 0.83217 0.21568 1.00000
O4 O 0.56029 0.78432 0.16783 1.00000
O5 O 0.30967 0.17094 0.22081 1.00000
O6 O 0.19033 0.77919 0.82906 1.00000
O7 O 0.69033 0.82906 0.77919 1.00000
O8 O 0.80967 0.22081 0.17094 1.00000
