Na(NF3)2
Alexandria ALEXAlex-ID: agm005687735 · 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_2874_spg15
NaNF NF3 NaF
2023-07-09 01:34:50.056241
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687735).
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 agm005687735
data_agm005687735
_cell_length_a 7.14546
_cell_length_b 7.18291
_cell_length_c 7.14546
_cell_angle_alpha 60.65708
_cell_angle_beta 73.91775
_cell_angle_gamma 60.65707
_cell_volume 278.34641
_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
Na1 Na 0.99624 0.75000 0.00376 1.00000
Na2 Na 0.00376 0.25000 0.99624 1.00000
N1 N 0.42092 0.63973 0.29833 1.00000
N2 N 0.70167 0.86027 0.57908 1.00000
N3 N 0.57908 0.36027 0.70167 1.00000
N4 N 0.29833 0.13973 0.42092 1.00000
F1 F 0.21041 0.27186 0.53784 1.00000
F2 F 0.46216 0.22814 0.78959 1.00000
F3 F 0.78959 0.72814 0.46216 1.00000
F4 F 0.53784 0.77186 0.21041 1.00000
F5 F 0.21225 0.97725 0.52620 1.00000
F6 F 0.47380 0.52275 0.78775 1.00000
F7 F 0.78775 0.02275 0.47380 1.00000
F8 F 0.52620 0.47725 0.21225 1.00000
F9 F 0.19056 0.85594 0.10105 1.00000
F10 F 0.89895 0.64406 0.80944 1.00000
F11 F 0.80944 0.14406 0.89895 1.00000
F12 F 0.10105 0.35594 0.19056 1.00000
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