Np(Cl3F4)2
Alexandria ALEXAlex-ID: agm072140877 · 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
AB6C8_603_spg2
Cl5F ClF3 NpF6
2024-10-06 11:08:45.466127
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072140877).
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 agm072140877
data_agm072140877
_cell_length_a 5.80614
_cell_length_b 6.97998
_cell_length_c 10.50271
_cell_angle_alpha 91.63779
_cell_angle_beta 77.87462
_cell_angle_gamma 91.70747
_cell_volume 415.85175
_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 0.00000 0.00000 1.00000
Cl1 Cl 0.68099 0.46459 0.71681 1.00000
Cl2 Cl 0.68787 0.80401 0.64634 1.00000
Cl3 Cl 0.75722 0.81718 0.45265 1.00000
Cl4 Cl 0.31901 0.53541 0.28319 1.00000
Cl5 Cl 0.31213 0.19599 0.35366 1.00000
Cl6 Cl 0.24278 0.18282 0.54735 1.00000
F1 F 0.72469 0.88670 0.93215 1.00000
F2 F 0.27531 0.11330 0.06785 1.00000
F3 F 0.85210 0.90933 0.18011 1.00000
F4 F 0.67079 0.23683 0.77625 1.00000
F5 F 0.16432 0.75084 0.95578 1.00000
F6 F 0.14790 0.09067 0.81989 1.00000
F7 F 0.32921 0.76317 0.22375 1.00000
F8 F 0.83568 0.24916 0.04422 1.00000
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