PH6N
Alexandria ALEXAlex-ID: agm076058747 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_443_spg12
PH3 H3N
2025-05-28 03:09:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076058747).
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 agm076058747
data_agm076058747
_cell_length_a 5.06097
_cell_length_b 5.07327
_cell_length_c 5.07672
_cell_angle_alpha 92.04188
_cell_angle_beta 108.56648
_cell_angle_gamma 130.56044
_cell_volume 88.38425
_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 0.40694 0.22041 0.49914 1.00000
H1 H 0.34342 0.09034 0.73895 1.00000
H2 H 0.20404 0.85205 0.31177 1.00000
H3 H 0.58474 0.58800 0.66255 1.00000
H4 H 0.14453 0.43170 0.23159 1.00000
H5 H 0.78076 0.35743 0.56282 1.00000
H6 H 0.91624 0.99560 0.02545 1.00000
N1 N 0.11933 0.21448 0.21772 1.00000
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