PrPu2Se3
Alexandria ALEXAlex-ID: agm034906084 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
Pr2Pu3Se5 PuSe
2025-01-07 00:17:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034906084).
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 agm034906084
data_agm034906084
_cell_length_a 13.88553
_cell_length_b 13.23939
_cell_length_c 7.25132
_cell_angle_alpha 79.48038
_cell_angle_beta 69.62613
_cell_angle_gamma 30.89349
_cell_volume 622.65788
_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
Pr1 Pr 0.91684 0.91684 0.08316 1.00000
Pr2 Pr 0.33316 0.33316 0.16684 1.00000
Pr3 Pr 0.16684 0.16684 0.33316 1.00000
Pr4 Pr 0.08316 0.08316 0.91684 1.00000
Pu1 Pu 0.00131 0.00131 0.49869 1.00000
Pu2 Pu 0.41566 0.41566 0.58434 1.00000
Pu3 Pu 0.83434 0.83434 0.66566 1.00000
Pu4 Pu 0.24869 0.24869 0.75131 1.00000
Pu5 Pu 0.75131 0.75131 0.24869 1.00000
Pu6 Pu 0.66566 0.66566 0.83434 1.00000
Pu7 Pu 0.58434 0.58434 0.41566 1.00000
Pu8 Pu 0.49869 0.49869 0.00131 1.00000
Se1 Se 0.66872 0.16791 0.82315 1.00000
Se2 Se 0.16791 0.66872 0.34021 1.00000
Se3 Se 0.58128 0.08209 0.42685 1.00000
Se4 Se 0.08209 0.58128 0.90979 1.00000
Se5 Se 0.50857 0.99143 0.99143 1.00000
Se6 Se 0.99143 0.50857 0.50857 1.00000
Se7 Se 0.90979 0.42685 0.08209 1.00000
Se8 Se 0.42685 0.90979 0.58128 1.00000
Se9 Se 0.34021 0.82315 0.16791 1.00000
Se10 Se 0.82315 0.34021 0.66872 1.00000
Se11 Se 0.74143 0.25857 0.25857 1.00000
Se12 Se 0.25857 0.74143 0.74143 1.00000
