Li2PuS3
Alexandria ALEXAlex-ID: agm005690844 · 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
AB2C3_425_spg71
Li2S PuS2
2023-08-22 07:57:05.215328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690844).
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 agm005690844
data_agm005690844
_cell_length_a 3.89986
_cell_length_b 5.31886
_cell_length_c 11.18482
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 232.00478
_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
Li1 Li 0.50000 0.75113 0.83831 1.00000
Li2 Li 0.00000 0.24887 0.66169 1.00000
Li3 Li 0.50000 0.75113 0.16169 1.00000
Li4 Li 0.00000 0.24887 0.33831 1.00000
Pu1 Pu 0.50000 0.74916 0.50000 1.00000
Pu2 Pu 0.00000 0.25084 0.00000 1.00000
S1 S 0.50000 0.24908 0.50000 1.00000
S2 S 0.00000 0.75092 0.00000 1.00000
S3 S 0.00000 0.74937 0.33754 1.00000
S4 S 0.50000 0.25063 0.16246 1.00000
S5 S 0.00000 0.74937 0.66246 1.00000
S6 S 0.50000 0.25063 0.83754 1.00000
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