Pu(HI3)2
Alexandria ALEXAlex-ID: agm005759974 · 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
AB2C6_2467_spg2
H6I PuI3 I
2023-07-07 12:05:36.668414
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759974).
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 agm005759974
data_agm005759974
_cell_length_a 7.60262
_cell_length_b 11.66054
_cell_length_c 8.93007
_cell_angle_alpha 80.44362
_cell_angle_beta 89.20198
_cell_angle_gamma 89.74075
_cell_volume 780.59251
_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
Pu1 Pu 0.25038 0.08671 0.90496 1.00000
Pu2 Pu 0.74962 0.91329 0.09504 1.00000
H1 H 0.08076 0.44438 0.80694 1.00000
H2 H 0.42042 0.25780 0.47206 1.00000
H3 H 0.91924 0.55562 0.19306 1.00000
H4 H 0.57958 0.74220 0.52794 1.00000
I1 I 0.39708 0.67907 0.60077 1.00000
I2 I 0.10030 0.48362 0.24751 1.00000
I3 I 0.60292 0.32093 0.39923 1.00000
I4 I 0.89970 0.51638 0.75249 1.00000
I5 I 0.87844 0.85313 0.40484 1.00000
I6 I 0.61723 0.67913 0.10094 1.00000
I7 I 0.12156 0.14687 0.59516 1.00000
I8 I 0.38277 0.32087 0.89906 1.00000
I9 I 0.08119 0.84486 0.93536 1.00000
I10 I 0.41373 0.00785 0.21917 1.00000
I11 I 0.91881 0.15514 0.06464 1.00000
I12 I 0.58627 0.99215 0.78083 1.00000
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