P3H9N2
Alexandria ALEXAlex-ID: agm006201490 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1523_spg1
PH3 H3N P
2024-02-06 22:01:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201490).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006201490
data_agm006201490
_cell_length_a 6.99547
_cell_length_b 9.69596
_cell_length_c 9.54138
_cell_angle_alpha 125.63259
_cell_angle_beta 60.83169
_cell_angle_gamma 154.31868
_cell_volume 226.64361
_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
N1 N 0.54250 0.78404 0.66304 1.00000
N2 N 0.41049 0.25295 0.46289 1.00000
P1 P 0.62459 0.93842 0.10772 1.00000
P2 P 0.08626 0.07770 0.09008 1.00000
P3 P 0.34723 0.12946 0.83724 1.00000
H1 H 0.70637 0.50380 0.53712 1.00000
H2 H 0.43711 0.14245 0.40210 1.00000
H3 H 0.64951 0.93455 0.94594 1.00000
H4 H 0.36600 0.74392 0.63809 1.00000
H5 H 0.82151 0.93593 0.59794 1.00000
H6 H 0.38922 0.25598 0.36605 1.00000
H7 H 0.35296 0.54987 0.60560 1.00000
H8 H 0.77119 0.37449 0.88841 1.00000
H9 H 0.49504 0.37646 0.85777 1.00000
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