NpAu3(ClF3)2
Alexandria ALEXAlex-ID: agm048405375 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_745_spg2
AuCl NpF6 Au
2024-12-26 14:53:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048405375).
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
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# CIF generated by HEAS from Alexandria entry agm048405375
data_agm048405375
_cell_length_a 5.83895
_cell_length_b 5.83284
_cell_length_c 8.65568
_cell_angle_alpha 105.76704
_cell_angle_beta 108.80917
_cell_angle_gamma 96.53683
_cell_volume 261.90157
_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
Np1 Np 0.00000 0.50000 0.50000 1.00000
Au1 Au 0.50000 0.50000 0.00000 1.00000
Au2 Au 0.00000 0.50000 0.00000 1.00000
Au3 Au 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.64029 0.18618 0.82543 1.00000
Cl2 Cl 0.35971 0.81382 0.17457 1.00000
F1 F 0.01490 0.24704 0.62979 1.00000
F2 F 0.98510 0.75296 0.37021 1.00000
F3 F 0.96878 0.74488 0.71519 1.00000
F4 F 0.03122 0.25512 0.28481 1.00000
F5 F 0.61863 0.37678 0.37400 1.00000
F6 F 0.38137 0.62322 0.62600 1.00000
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