YPHN3
Alexandria ALEXAlex-ID: agm007654733 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_912_spg2
YPHN3
2024-12-03 07:27:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654733).
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
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# CIF generated by HEAS from Alexandria entry agm007654733
data_agm007654733
_cell_length_a 5.62897
_cell_length_b 5.71171
_cell_length_c 5.98167
_cell_angle_alpha 64.14184
_cell_angle_beta 75.76272
_cell_angle_gamma 69.06409
_cell_volume 160.70456
_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
Y1 Y 0.29161 0.53011 0.76622 1.00000
Y2 Y 0.70839 0.46989 0.23378 1.00000
P1 P 0.79790 0.12750 0.91841 1.00000
P2 P 0.20210 0.87250 0.08159 1.00000
H1 H 0.48601 0.04461 0.25044 1.00000
H2 H 0.51399 0.95539 0.74956 1.00000
N1 N 0.96127 0.79127 0.02446 1.00000
N2 N 0.55106 0.20433 0.11916 1.00000
N3 N 0.70764 0.28211 0.64769 1.00000
N4 N 0.29236 0.71789 0.35231 1.00000
N5 N 0.44894 0.79567 0.88084 1.00000
N6 N 0.03873 0.20873 0.97554 1.00000
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