N(ClF4)2
Alexandria ALEXAlex-ID: agm005852002 · 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
AB2C8_1961_spg1
ClF3 N2Cl NF3
2023-10-20 12:09:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005852002).
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 agm005852002
data_agm005852002
_cell_length_a 5.95926
_cell_length_b 5.43363
_cell_length_c 7.15389
_cell_angle_alpha 114.30969
_cell_angle_beta 114.77393
_cell_angle_gamma 87.76955
_cell_volume 189.16390
_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 0.41682 0.96895 0.00614 1.00000
Cl1 Cl 0.13694 0.61303 0.28289 1.00000
Cl2 Cl 0.86029 0.44029 0.71766 1.00000
F1 F 0.59811 0.09495 0.98841 1.00000
F2 F 0.24223 0.90411 0.51307 1.00000
F3 F 0.22156 0.43814 0.45054 1.00000
F4 F 0.05228 0.81119 0.11987 1.00000
F5 F 0.75744 0.61261 0.54826 1.00000
F6 F 0.75197 0.14785 0.48902 1.00000
F7 F 0.49818 0.72435 0.00155 1.00000
F8 F 0.96419 0.24453 0.88258 1.00000
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