PuMn3P2
Alexandria ALEXAlex-ID: agm005809183 · 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
AB2C3_6_spg12
Pu5Mn19P12 Pu4P3 Mn
2023-08-24 07:45:53.054517
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809183).
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 agm005809183
data_agm005809183
_cell_length_a 3.78857
_cell_length_b 7.21545
_cell_length_c 7.06151
_cell_angle_alpha 115.76709
_cell_angle_beta 90.00000
_cell_angle_gamma 105.22035
_cell_volume 166.29073
_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 0.85536 0.71072 0.93925 1.00000
Pu2 Pu 0.14464 0.28928 0.06075 1.00000
Mn1 Mn 0.29749 0.59497 0.52945 1.00000
Mn2 Mn 0.95393 0.90787 0.60694 1.00000
Mn3 Mn 0.58812 0.17624 0.65231 1.00000
Mn4 Mn 0.41188 0.82376 0.34769 1.00000
Mn5 Mn 0.04607 0.09213 0.39306 1.00000
Mn6 Mn 0.70251 0.40503 0.47055 1.00000
P1 P 0.47232 0.94465 0.79408 1.00000
P2 P 0.52768 0.05535 0.20592 1.00000
P3 P 0.80784 0.61568 0.28884 1.00000
P4 P 0.19216 0.38432 0.71116 1.00000
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