NpPHN3
Alexandria ALEXAlex-ID: agm007654809 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_556_spg12
PH4N3 Np2PN2 NpPN3 H3N
2024-02-09 00:35:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654809).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007654809
data_agm007654809
_cell_length_a 6.22024
_cell_length_b 6.22024
_cell_length_c 5.77381
_cell_angle_alpha 80.11293
_cell_angle_beta 80.11293
_cell_angle_gamma 60.23577
_cell_volume 190.06605
_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
Np1 Np 0.24953 0.24953 0.30716 1.00000
Np2 Np 0.75567 0.75567 0.64543 1.00000
P1 P 0.05355 0.05355 0.80558 1.00000
P2 P 0.92484 0.92484 0.18817 1.00000
H1 H 0.29862 0.77558 0.55438 1.00000
H2 H 0.77558 0.29862 0.55438 1.00000
N1 N 0.89750 0.89750 0.90616 1.00000
N2 N 0.31732 0.89869 0.63984 1.00000
N3 N 0.89869 0.31732 0.63984 1.00000
N4 N 0.07897 0.66226 0.34281 1.00000
N5 N 0.66226 0.07897 0.34281 1.00000
N6 N 0.08719 0.08719 0.07376 1.00000
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