Li(NF3)2
Alexandria ALEXAlex-ID: agm005687727 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2817_spg15
LiNF NF3 LiF
2023-07-08 16:51:51.571317
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687727).
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 agm005687727
data_agm005687727
_cell_length_a 5.67819
_cell_length_b 8.38769
_cell_length_c 8.38769
_cell_angle_alpha 105.73546
_cell_angle_beta 69.74545
_cell_angle_gamma 69.74547
_cell_volume 314.99447
_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
Li1 Li 0.25000 0.98946 0.01054 1.00000
Li2 Li 0.75000 0.01054 0.98946 1.00000
N1 N 0.19962 0.55860 0.83396 1.00000
N2 N 0.30038 0.16604 0.44140 1.00000
N3 N 0.80038 0.44140 0.16604 1.00000
N4 N 0.69962 0.83396 0.55860 1.00000
F1 F 0.45333 0.49117 0.67461 1.00000
F2 F 0.04667 0.32539 0.50883 1.00000
F3 F 0.54667 0.50883 0.32539 1.00000
F4 F 0.95333 0.67461 0.49117 1.00000
F5 F 0.78723 0.95280 0.50427 1.00000
F6 F 0.71277 0.49573 0.04720 1.00000
F7 F 0.21277 0.04720 0.49573 1.00000
F8 F 0.28723 0.50427 0.95280 1.00000
F9 F 0.09913 0.82699 0.94451 1.00000
F10 F 0.40087 0.05549 0.17301 1.00000
F11 F 0.90087 0.17301 0.05549 1.00000
F12 F 0.59913 0.94451 0.82699 1.00000
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