Pu3URh3
Alexandria ALEXAlex-ID: agm005993473 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_294_spg65
PuURh2 Pu PuRh
2023-08-06 19:38:21.519576
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993473).
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 agm005993473
data_agm005993473
_cell_length_a 6.46630
_cell_length_b 6.46620
_cell_length_c 6.91251
_cell_angle_alpha 89.99896
_cell_angle_beta 89.99895
_cell_angle_gamma 91.74870
_cell_volume 288.89367
_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 0.31631 0.31633 0.49991 1.00000
Pu2 Pu 0.20197 0.79802 0.49999 1.00000
Pu3 Pu 0.79803 0.20198 0.50001 1.00000
Pu4 Pu 0.30962 0.69039 0.00000 1.00000
Pu5 Pu 0.69038 0.30961 1.00000 1.00000
Pu6 Pu 0.68369 0.68367 0.50009 1.00000
U1 U 0.27447 0.27446 1.00000 1.00000
U2 U 0.72553 0.72554 0.00000 1.00000
Rh1 Rh 0.00002 0.00000 0.80049 1.00000
Rh2 Rh 0.50006 0.99997 0.25464 1.00000
Rh3 Rh 0.99997 0.50005 0.25461 1.00000
Rh4 Rh 0.49994 0.00003 0.74536 1.00000
Rh5 Rh 0.00003 0.49995 0.74539 1.00000
Rh6 Rh 0.99998 1.00000 0.19951 1.00000
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