Cs2PuCl5F
Alexandria ALEXAlex-ID: agm017996780 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_4_spg107
Cs2PuCl6 Cs2Pu(Cl2F)2
2024-12-10 19:26:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017996780).
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}
}
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# CIF generated by HEAS from Alexandria entry agm017996780
data_agm017996780
_cell_length_a 7.59146
_cell_length_b 7.59146
_cell_length_c 7.59146
_cell_angle_alpha 118.77629
_cell_angle_beta 118.77629
_cell_angle_gamma 92.13292
_cell_volume 314.84310
_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
Cs1 Cs 0.24548 0.74548 0.50000 1.00000
Cs2 Cs 0.74548 0.24548 0.50000 1.00000
Pu1 Pu 0.99382 0.99382 0.00000 1.00000
Cl1 Cl 0.23434 0.23434 0.47913 1.00000
Cl2 Cl 0.75520 0.75520 0.52087 1.00000
Cl3 Cl 0.75520 0.23434 0.00000 1.00000
Cl4 Cl 0.23434 0.75520 0.00000 1.00000
Cl5 Cl 0.24029 0.24029 0.00000 1.00000
F1 F 0.79665 0.79665 0.00000 1.00000
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