NaPu3Cl8
Alexandria ALEXAlex-ID: agm005969151 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_270_spg166
Na4Pu2Cl9 Pu2Cl5 Pu
2023-09-08 14:12:39.380478
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005969151).
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 agm005969151
data_agm005969151
_cell_length_a 8.44181
_cell_length_b 8.44049
_cell_length_c 7.89573
_cell_angle_alpha 122.49142
_cell_angle_beta 89.99998
_cell_angle_gamma 120.00519
_cell_volume 382.13680
_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 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.50000 0.00000 0.00000 1.00000
Pu2 Pu 0.50000 0.50000 0.00000 1.00000
Pu3 Pu 0.00000 0.50000 0.00000 1.00000
Cl1 Cl 0.25423 0.50847 0.76408 1.00000
Cl2 Cl 0.74577 0.49153 0.23592 1.00000
Cl3 Cl 0.26220 0.01611 0.77118 1.00000
Cl4 Cl 0.75391 0.01611 0.77118 1.00000
Cl5 Cl 0.75392 0.50784 0.77132 1.00000
Cl6 Cl 0.24608 0.49216 0.22868 1.00000
Cl7 Cl 0.24609 0.98389 0.22882 1.00000
Cl8 Cl 0.73780 0.98389 0.22882 1.00000
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