Pu4Si3H4
Alexandria ALEXAlex-ID: agm005705963 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_57_spg38
Pu3Si Pu2H5 PuSiH
2023-06-29 20:24:23.831989
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705963).
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
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# CIF generated by HEAS from Alexandria entry agm005705963
data_agm005705963
_cell_length_a 3.98860
_cell_length_b 5.80152
_cell_length_c 7.97934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.10577
_cell_volume 173.38947
_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 0.68804 0.37609 0.75225 1.00000
Pu2 Pu 0.68804 0.37609 0.24775 1.00000
Pu3 Pu 0.97077 0.94155 0.50000 1.00000
Pu4 Pu 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.40091 0.80181 0.24754 1.00000
Si2 Si 0.40091 0.80181 0.75246 1.00000
Si3 Si 0.28466 0.56933 0.00000 1.00000
H1 H 0.58730 0.17461 0.50000 1.00000
H2 H 0.59437 0.18874 0.00000 1.00000
H3 H 0.09174 0.18348 0.73205 1.00000
H4 H 0.09174 0.18348 0.26795 1.00000
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