PuSc2Sn3
Alexandria ALEXAlex-ID: agm036199032 · 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_2131_spg8
Sc6Sn5 PuSn2 PuSn
2025-04-14 07:32:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036199032).
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 agm036199032
data_agm036199032
_cell_length_a 8.61974
_cell_length_b 8.61974
_cell_length_c 8.61974
_cell_angle_alpha 148.38908
_cell_angle_beta 119.53794
_cell_angle_gamma 69.84098
_cell_volume 288.05798
_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 0.83202 0.33202 0.50000 1.00000
Pu2 Pu 0.16798 0.66798 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.50000 0.00000 0.50000 1.00000
Sc3 Sc 0.66607 0.66607 0.00000 1.00000
Sc4 Sc 0.33393 0.33393 0.00000 1.00000
Sn1 Sn 0.25591 0.50000 0.75591 1.00000
Sn2 Sn 0.74409 0.50000 0.24409 1.00000
Sn3 Sn 0.90928 0.16261 0.74667 1.00000
Sn4 Sn 0.58406 0.83739 0.74667 1.00000
Sn5 Sn 0.41594 0.16261 0.25333 1.00000
Sn6 Sn 0.09072 0.83739 0.25333 1.00000
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