PH5CN2O3
Alexandria ALEXAlex-ID: agm005264935 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E5_13_spg2
H3C3N5 PH4NO3 P2H16N4O7 PHN2 C
2023-05-09 14:25:42.927321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264935).
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 agm005264935
data_agm005264935
_cell_length_a 4.84824
_cell_length_b 5.90595
_cell_length_c 8.87828
_cell_angle_alpha 84.32685
_cell_angle_beta 83.38379
_cell_angle_gamma 84.33634
_cell_volume 250.30398
_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 0.84415 0.11155 0.75092 1.00000
P2 P 0.15585 0.88845 0.24908 1.00000
H1 H 0.89135 0.48772 0.31564 1.00000
H2 H 0.10865 0.51228 0.68436 1.00000
H3 H 0.43338 0.15413 0.65102 1.00000
H4 H 0.56662 0.84587 0.34898 1.00000
H5 H 0.81278 0.22172 0.40943 1.00000
H6 H 0.18722 0.77828 0.59057 1.00000
H7 H 0.75433 0.50929 0.89961 1.00000
H8 H 0.24567 0.49071 0.10039 1.00000
H9 H 0.60861 0.77278 0.96391 1.00000
H10 H 0.39139 0.22722 0.03609 1.00000
C1 C 0.90338 0.79526 0.77887 1.00000
C2 C 0.09662 0.20474 0.22113 1.00000
N1 N 0.75038 0.68583 0.88977 1.00000
N2 N 0.24962 0.31417 0.11023 1.00000
N3 N 0.91241 0.31115 0.31775 1.00000
N4 N 0.08759 0.68885 0.68225 1.00000
O1 O 0.11792 0.20081 0.68373 1.00000
O2 O 0.88208 0.79919 0.31627 1.00000
O3 O 0.64424 0.14329 0.61837 1.00000
O4 O 0.35576 0.85671 0.38163 1.00000
O5 O 0.70450 0.19836 0.89680 1.00000
O6 O 0.29550 0.80164 0.10320 1.00000
