KPu2F9
Alexandria ALEXAlex-ID: agm005223717 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_7_spg62
KPuF5 KPuF6 Pu4F15
2024-10-19 18:50:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223717).
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 agm005223717
data_agm005223717
_cell_length_a 6.95538
_cell_length_b 8.68348
_cell_length_c 11.53942
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 696.94448
_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
K1 K 0.63940 0.03172 0.25000 1.00000
K2 K 0.36060 0.96828 0.75000 1.00000
K3 K 0.13940 0.46828 0.75000 1.00000
K4 K 0.86060 0.53172 0.25000 1.00000
Pu1 Pu 0.15372 0.17323 0.05110 1.00000
Pu2 Pu 0.84628 0.82677 0.94890 1.00000
Pu3 Pu 0.65372 0.32677 0.94890 1.00000
Pu4 Pu 0.84628 0.82677 0.55110 1.00000
Pu5 Pu 0.34628 0.67323 0.05110 1.00000
Pu6 Pu 0.15372 0.17323 0.44890 1.00000
Pu7 Pu 0.34628 0.67323 0.44890 1.00000
Pu8 Pu 0.65372 0.32677 0.55110 1.00000
F1 F 0.19698 0.43254 0.08208 1.00000
F2 F 0.80302 0.56746 0.91792 1.00000
F3 F 0.69698 0.06746 0.91792 1.00000
F4 F 0.80302 0.56746 0.58208 1.00000
F5 F 0.30302 0.93254 0.08208 1.00000
F6 F 0.19698 0.43254 0.41792 1.00000
F7 F 0.30302 0.93254 0.41792 1.00000
F8 F 0.69698 0.06746 0.58208 1.00000
F9 F 0.07716 0.00675 0.59740 1.00000
F10 F 0.92284 0.99325 0.40260 1.00000
F11 F 0.57716 0.49325 0.40260 1.00000
F12 F 0.92284 0.99325 0.09740 1.00000
F13 F 0.42284 0.50675 0.59740 1.00000
F14 F 0.07716 0.00675 0.90260 1.00000
F15 F 0.42284 0.50675 0.90260 1.00000
F16 F 0.57716 0.49325 0.09740 1.00000
F17 F 0.47325 0.20676 0.09387 1.00000
F18 F 0.52675 0.79324 0.90613 1.00000
F19 F 0.97325 0.29324 0.90613 1.00000
F20 F 0.52675 0.79324 0.59387 1.00000
F21 F 0.02675 0.70676 0.09387 1.00000
F22 F 0.47325 0.20676 0.40613 1.00000
F23 F 0.02675 0.70676 0.40613 1.00000
F24 F 0.97325 0.29324 0.59387 1.00000
F25 F 0.15993 0.17005 0.25000 1.00000
F26 F 0.84007 0.82995 0.75000 1.00000
F27 F 0.65993 0.32995 0.75000 1.00000
F28 F 0.34007 0.67005 0.25000 1.00000
F29 F 0.35308 0.21813 0.60656 1.00000
F30 F 0.64692 0.78187 0.39344 1.00000
F31 F 0.85308 0.28187 0.39344 1.00000
F32 F 0.64692 0.78187 0.10656 1.00000
F33 F 0.14692 0.71813 0.60656 1.00000
F34 F 0.35308 0.21813 0.89344 1.00000
F35 F 0.14692 0.71813 0.89344 1.00000
F36 F 0.85308 0.28187 0.10656 1.00000
