KPu2IO8
Alexandria ALEXAlex-ID: agm004904662 · 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
ABC2D8_299_spg10
K2Pu3(IO5)4 Pu2O5 K2Pu2O7 I
2023-01-03 15:53:47.931503
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004904662).
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 agm004904662
data_agm004904662
_cell_length_a 5.48906
_cell_length_b 6.06912
_cell_length_c 7.01548
_cell_angle_alpha 88.46311
_cell_angle_beta 88.64116
_cell_angle_gamma 76.05954
_cell_volume 226.71082
_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 0.00000 0.00000 0.50000 1.00000
Pu1 Pu 0.50155 0.50269 0.75467 1.00000
Pu2 Pu 0.49845 0.49731 0.24532 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
O1 O 0.18778 0.76826 0.21249 1.00000
O2 O 0.65617 0.62092 0.04029 1.00000
O3 O 0.76319 0.19191 0.21093 1.00000
O4 O 0.81222 0.23174 0.78751 1.00000
O5 O 0.34383 0.37908 0.95971 1.00000
O6 O 0.23681 0.80809 0.78907 1.00000
O7 O 0.65210 0.62423 0.53907 1.00000
O8 O 0.34790 0.37577 0.46093 1.00000
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