P2H12N7Cl
Alexandria ALEXAlex-ID: agm005239359 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7D12_4_spg2
H7N2Cl PH4N3 PHN2
2024-10-19 16:22:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239359).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005239359
data_agm005239359
_cell_length_a 6.17950
_cell_length_b 6.85073
_cell_length_c 10.92437
_cell_angle_alpha 80.00342
_cell_angle_beta 93.16579
_cell_angle_gamma 90.39350
_cell_volume 454.75491
_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 0.22512 0.74427 0.57918 1.00000
P2 P 0.36245 0.87757 0.81382 1.00000
P3 P 0.63755 0.12243 0.18618 1.00000
P4 P 0.77488 0.25573 0.42082 1.00000
H1 H 0.17078 0.71996 0.97757 1.00000
H2 H 0.11312 0.62136 0.84729 1.00000
H3 H 0.17160 0.15774 0.83097 1.00000
H4 H 0.12094 0.14253 0.43044 1.00000
H5 H 0.09577 0.37750 0.34790 1.00000
H6 H 0.23163 0.41199 0.56247 1.00000
H7 H 0.20571 0.80109 0.36419 1.00000
H8 H 0.44416 0.19832 0.82968 1.00000
H9 H 0.31465 0.29096 0.15256 1.00000
H10 H 0.40796 0.93427 0.41903 1.00000
H11 H 0.45697 0.47977 0.64712 1.00000
H12 H 0.34661 0.14059 0.04411 1.00000
H13 H 0.65339 0.85941 0.95589 1.00000
H14 H 0.54303 0.52023 0.35288 1.00000
H15 H 0.59204 0.06573 0.58097 1.00000
H16 H 0.68535 0.70904 0.84744 1.00000
H17 H 0.55584 0.80168 0.17032 1.00000
H18 H 0.79429 0.19891 0.63581 1.00000
H19 H 0.76837 0.58801 0.43753 1.00000
H20 H 0.90423 0.62250 0.65210 1.00000
H21 H 0.87906 0.85747 0.56956 1.00000
H22 H 0.82840 0.84226 0.16903 1.00000
H23 H 0.88688 0.37864 0.15271 1.00000
H24 H 0.82922 0.28004 0.02243 1.00000
N1 N 0.16523 0.74386 0.88184 1.00000
N2 N 0.04218 0.27714 0.42185 1.00000
N3 N 0.32293 0.09759 0.85314 1.00000
N4 N 0.30107 0.51028 0.61372 1.00000
N5 N 0.26024 0.86857 0.43721 1.00000
N6 N 0.35594 0.86897 0.66840 1.00000
N7 N 0.38662 0.16721 0.13206 1.00000
N8 N 0.61338 0.83279 0.86794 1.00000
N9 N 0.64406 0.13103 0.33160 1.00000
N10 N 0.73976 0.13143 0.56279 1.00000
N11 N 0.69893 0.48972 0.38628 1.00000
N12 N 0.67707 0.90241 0.14686 1.00000
N13 N 0.95782 0.72286 0.57815 1.00000
N14 N 0.83477 0.25614 0.11816 1.00000
Cl1 Cl 0.20665 0.61745 0.19779 1.00000
Cl2 Cl 0.79335 0.38255 0.80221 1.00000
