Pu(H4I3)2
Alexandria ALEXAlex-ID: agm072147591 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_957_spg1
H6I PuI3 I
2024-10-11 10:10:00.730210
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072147591).
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 agm072147591
data_agm072147591
_cell_length_a 6.77888
_cell_length_b 7.81651
_cell_length_c 9.39329
_cell_angle_alpha 113.32634
_cell_angle_beta 105.28330
_cell_angle_gamma 89.08034
_cell_volume 438.68171
_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 0.02106 0.98326 0.07138 1.00000
H1 H 0.52222 0.97675 0.61108 1.00000
H2 H 0.51807 0.98444 0.53303 1.00000
H3 H 0.81309 0.60614 0.45052 1.00000
H4 H 0.12108 0.51126 0.64365 1.00000
H5 H 0.48691 0.69044 0.96043 1.00000
H6 H 0.09349 0.40761 0.61321 1.00000
H7 H 0.73125 0.66066 0.48359 1.00000
H8 H 0.55321 0.27399 0.18909 1.00000
I1 I 0.66698 0.68187 0.83286 1.00000
I2 I 0.90790 0.97378 0.34444 1.00000
I3 I 0.74056 0.29014 0.06418 1.00000
I4 I 0.37813 0.27946 0.31480 1.00000
I5 I 0.14374 0.00530 0.80588 1.00000
I6 I 0.30232 0.67490 0.08185 1.00000
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