Pu2I3F
Alexandria ALEXAlex-ID: agm005691802 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2407_spg12
Pu2IF4 PuI2 Pu
2023-08-18 11:38:25.683055
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691802).
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 agm005691802
data_agm005691802
_cell_length_a 4.18639
_cell_length_b 10.37860
_cell_length_c 12.28456
_cell_angle_alpha 103.71384
_cell_angle_beta 80.18935
_cell_angle_gamma 78.36457
_cell_volume 494.34420
_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 0.89637 0.32631 0.88095 1.00000
Pu2 Pu 0.10363 0.67369 0.11905 1.00000
Pu3 Pu 0.64594 0.07361 0.63452 1.00000
Pu4 Pu 0.35406 0.92639 0.36548 1.00000
I1 I 0.09589 0.99957 0.80866 1.00000
I2 I 0.90411 0.00043 0.19134 1.00000
I3 I 0.72130 0.64708 0.91031 1.00000
I4 I 0.27870 0.35292 0.08969 1.00000
I5 I 0.87858 0.76532 0.47753 1.00000
I6 I 0.12142 0.23468 0.52247 1.00000
F1 F 0.46080 0.29762 0.78078 1.00000
F2 F 0.53920 0.70238 0.21922 1.00000
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