Pu2H3I
Alexandria ALEXAlex-ID: agm005808070 · 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_6_spg12
PuHI Pu2H5 Pu
2023-07-10 01:00:08.334107
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808070).
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 agm005808070
data_agm005808070
_cell_length_a 4.01277
_cell_length_b 7.24430
_cell_length_c 7.61979
_cell_angle_alpha 110.98654
_cell_angle_beta 90.00000
_cell_angle_gamma 106.07889
_cell_volume 197.50315
_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 0.46986 0.93973 0.74020 1.00000
Pu2 Pu 0.53014 0.06027 0.25980 1.00000
Pu3 Pu 0.83377 0.66753 0.37309 1.00000
Pu4 Pu 0.16623 0.33247 0.62691 1.00000
H1 H 0.30540 0.61080 0.53183 1.00000
H2 H 0.98731 0.97463 0.63161 1.00000
H3 H 0.58465 0.16929 0.59759 1.00000
H4 H 0.41535 0.83071 0.40241 1.00000
H5 H 0.01269 0.02537 0.36839 1.00000
H6 H 0.69460 0.38920 0.46817 1.00000
I1 I 0.85129 0.70257 0.93715 1.00000
I2 I 0.14871 0.29743 0.06285 1.00000
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