Ba(PuH4)2
Alexandria ALEXAlex-ID: agm006408643 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_278_spg12
PuH3 BaH2
2023-12-28 07:35:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006408643).
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 agm006408643
data_agm006408643
_cell_length_a 3.79919
_cell_length_b 5.59472
_cell_length_c 6.72278
_cell_angle_alpha 114.58934
_cell_angle_beta 106.41312
_cell_angle_gamma 90.00000
_cell_volume 123.50435
_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
H1 H 0.67138 0.89152 0.34276 1.00000
H2 H 0.32862 0.54876 0.65724 1.00000
H3 H 0.18078 0.18076 0.36156 1.00000
H4 H 1.00000 0.31862 1.00000 1.00000
H5 H 0.81922 0.81924 0.63844 1.00000
H6 H 0.67138 0.45124 0.34276 1.00000
H7 H 0.32862 0.10848 0.65724 1.00000
H8 H 0.00000 0.68138 0.00000 1.00000
Ba1 Ba 0.50000 0.00000 0.00000 1.00000
Pu1 Pu 0.18213 0.68213 0.36427 1.00000
Pu2 Pu 0.81787 0.31787 0.63573 1.00000
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