LiNd3Pu3S8
Alexandria ALEXAlex-ID: agm004694635 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D8_3_spg12
Nd2S3 Li2S PuS
2023-02-08 21:09:32.323803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004694635).
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 agm004694635
data_agm004694635
_cell_length_a 7.98038
_cell_length_b 7.97258
_cell_length_c 7.97055
_cell_angle_alpha 119.86637
_cell_angle_beta 90.00015
_cell_angle_gamma 120.03186
_cell_volume 359.13767
_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 0.00000 0.00000 0.50000 1.00000
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Nd2 Nd 0.00000 0.50000 0.00000 1.00000
Nd3 Nd 0.50000 0.50000 0.00000 1.00000
Pu1 Pu 0.50000 0.00000 0.50000 1.00000
Pu2 Pu 0.50000 0.50000 0.50000 1.00000
Pu3 Pu 0.00000 0.50000 0.50000 1.00000
S1 S 0.25264 0.50526 0.25881 1.00000
S2 S 0.74736 0.49474 0.74119 1.00000
S3 S 0.75563 0.51127 0.26364 1.00000
S4 S 0.24437 0.48873 0.73636 1.00000
S5 S 0.75630 0.00419 0.26186 1.00000
S6 S 0.24370 0.99581 0.73814 1.00000
S7 S 0.24790 0.00422 0.26187 1.00000
S8 S 0.75210 0.99578 0.73813 1.00000
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