Ce4PmPu3S8
Alexandria ALEXAlex-ID: agm077669596 · 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
AB3C4D8_159_spg12
Ce2PuS3 CePm2(PuS2)3 Ce5PuS6
2025-01-10 09:01:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077669596).
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 agm077669596
data_agm077669596
_cell_length_a 6.92120
_cell_length_b 7.98560
_cell_length_c 7.98784
_cell_angle_alpha 59.78550
_cell_angle_beta 73.39735
_cell_angle_gamma 73.41025
_cell_volume 360.21097
_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
Ce1 Ce 0.00000 0.50000 0.50000 1.00000
Ce2 Ce 0.49994 0.74772 0.75229 1.00000
Ce3 Ce 0.00000 0.00000 0.00000 1.00000
Ce4 Ce 0.50006 0.25228 0.24771 1.00000
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Pu1 Pu 0.49614 0.75043 0.25042 1.00000
Pu2 Pu 0.00000 0.50000 0.00000 1.00000
Pu3 Pu 0.50386 0.24957 0.74958 1.00000
S1 S 0.24855 0.62526 0.12530 1.00000
S2 S 0.25277 0.12635 0.12084 1.00000
S3 S 0.74729 0.37916 0.37363 1.00000
S4 S 0.75145 0.37474 0.87470 1.00000
S5 S 0.25271 0.62084 0.62637 1.00000
S6 S 0.74723 0.87365 0.87916 1.00000
S7 S 0.74586 0.87389 0.37391 1.00000
S8 S 0.25414 0.12611 0.62609 1.00000
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