N2Cl6F
Alexandria ALEXAlex-ID: agm005772902 · 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
AB2C6_2876_spg2
ClF3 NCl Cl5F
2023-07-09 02:29:48.888278
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772902).
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 agm005772902
data_agm005772902
_cell_length_a 4.11089
_cell_length_b 9.53625
_cell_length_c 8.96257
_cell_angle_alpha 118.36684
_cell_angle_beta 113.91626
_cell_angle_gamma 55.97544
_cell_volume 251.50098
_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 0.74303 0.63453 0.64035 1.00000
N2 N 0.25697 0.36547 0.35965 1.00000
Cl1 Cl 0.35018 0.32439 0.66764 1.00000
Cl2 Cl 0.51743 0.22966 0.21679 1.00000
Cl3 Cl 0.64982 0.67561 0.33236 1.00000
Cl4 Cl 0.65359 0.17209 0.82808 1.00000
Cl5 Cl 0.48257 0.77034 0.78321 1.00000
Cl6 Cl 0.34641 0.82791 0.17192 1.00000
F1 F 0.00000 0.00000 0.00000 1.00000
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