UPHN3
Alexandria ALEXAlex-ID: agm007654798 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_548_spg12
PH4N3 PHN2 U4N7 P
2024-02-08 01:31:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654798).
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 agm007654798
data_agm007654798
_cell_length_a 5.57161
_cell_length_b 5.89420
_cell_length_c 6.07673
_cell_angle_alpha 64.24360
_cell_angle_beta 69.77034
_cell_angle_gamma 77.32447
_cell_volume 168.08143
_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
U1 U 0.08143 0.49581 0.70216 1.00000
U2 U 0.63888 0.06766 0.75411 1.00000
P1 P 0.55848 0.33362 0.13102 1.00000
P2 P 0.13895 0.19492 0.37611 1.00000
H1 H 0.87470 0.00832 0.18549 1.00000
H2 H 0.73750 0.60686 0.15651 1.00000
N1 N 0.40300 0.22661 0.44489 1.00000
N2 N 0.80024 0.14543 0.04317 1.00000
N3 N 0.66544 0.61451 0.01524 1.00000
N4 N 0.03806 0.91822 0.50063 1.00000
N5 N 0.90866 0.38312 0.47145 1.00000
N6 N 0.30696 0.31173 0.05121 1.00000
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