CaPu2(Cl2F)3
Alexandria ALEXAlex-ID: agm071554595 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_643_spg212
CaPuF6 CaPuCl6 PuCl3
2024-09-10 00:36:21.924489
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071554595).
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 agm071554595
data_agm071554595
_cell_length_a 11.00006
_cell_length_b 11.00006
_cell_length_c 11.00006
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1331.02106
_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
Ca1 Ca 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
Pu1 Pu 0.96415 0.96415 0.96415 1.00000
Pu2 Pu 0.53585 0.03585 0.46415 1.00000
Pu3 Pu 0.03585 0.46415 0.53585 1.00000
Pu4 Pu 0.46415 0.53585 0.03585 1.00000
Pu5 Pu 0.21415 0.71415 0.78585 1.00000
Pu6 Pu 0.28585 0.28585 0.28585 1.00000
Pu7 Pu 0.71415 0.78585 0.21415 1.00000
Pu8 Pu 0.78585 0.21415 0.71415 1.00000
Cl1 Cl 0.12084 0.88149 0.12649 1.00000
Cl2 Cl 0.37916 0.11851 0.62649 1.00000
Cl3 Cl 0.87916 0.38149 0.37351 1.00000
Cl4 Cl 0.62084 0.61851 0.87351 1.00000
Cl5 Cl 0.12649 0.12084 0.88149 1.00000
Cl6 Cl 0.62649 0.37916 0.11851 1.00000
Cl7 Cl 0.37351 0.87916 0.38149 1.00000
Cl8 Cl 0.87351 0.62084 0.61851 1.00000
Cl9 Cl 0.88149 0.12649 0.12084 1.00000
Cl10 Cl 0.11851 0.62649 0.37916 1.00000
Cl11 Cl 0.38149 0.37351 0.87916 1.00000
Cl12 Cl 0.61851 0.87351 0.62084 1.00000
Cl13 Cl 0.13149 0.87084 0.62351 1.00000
Cl14 Cl 0.36851 0.12916 0.12351 1.00000
Cl15 Cl 0.63149 0.62916 0.37649 1.00000
Cl16 Cl 0.86851 0.37084 0.87649 1.00000
Cl17 Cl 0.37084 0.87649 0.86851 1.00000
Cl18 Cl 0.62916 0.37649 0.63149 1.00000
Cl19 Cl 0.12916 0.12351 0.36851 1.00000
Cl20 Cl 0.87084 0.62351 0.13149 1.00000
Cl21 Cl 0.37649 0.63149 0.62916 1.00000
Cl22 Cl 0.87649 0.86851 0.37084 1.00000
Cl23 Cl 0.62351 0.13149 0.87084 1.00000
Cl24 Cl 0.12351 0.36851 0.12916 1.00000
F1 F 0.12500 0.54650 0.70350 1.00000
F2 F 0.37500 0.45350 0.20350 1.00000
F3 F 0.87500 0.04650 0.79650 1.00000
F4 F 0.62500 0.95350 0.29650 1.00000
F5 F 0.70350 0.12500 0.54650 1.00000
F6 F 0.20350 0.37500 0.45350 1.00000
F7 F 0.79650 0.87500 0.04650 1.00000
F8 F 0.29650 0.62500 0.95350 1.00000
F9 F 0.54650 0.70350 0.12500 1.00000
F10 F 0.45350 0.20350 0.37500 1.00000
F11 F 0.04650 0.79650 0.87500 1.00000
F12 F 0.95350 0.29650 0.62500 1.00000
