PuSnAsO
Alexandria ALEXAlex-ID: agm005216615 · 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
ABCD_1526_spg166
Pu2AsO2 Sn4As3 Sn
2022-07-10 16:35:43.197846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005216615).
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 agm005216615
data_agm005216615
_cell_length_a 3.96333
_cell_length_b 3.96333
_cell_length_c 13.16644
_cell_angle_alpha 81.34359
_cell_angle_beta 81.34359
_cell_angle_gamma 60.00000
_cell_volume 176.38428
_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 0.62979 0.62979 0.11063 1.00000
Pu2 Pu 0.37021 0.37021 0.88937 1.00000
Sn1 Sn 0.79607 0.79607 0.61179 1.00000
Sn2 Sn 0.20393 0.20393 0.38821 1.00000
As1 As 0.08999 0.08999 0.73003 1.00000
As2 As 0.91001 0.91001 0.26997 1.00000
O1 O 0.68876 0.68876 0.93373 1.00000
O2 O 0.31124 0.31124 0.06627 1.00000
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