PuThMn2
Alexandria ALEXAlex-ID: agm005776414 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_76_spg194
Pu(ThMn)2 Pu Mn
2023-07-12 06:40:35.891106
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776414).
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 agm005776414
data_agm005776414
_cell_length_a 4.27000
_cell_length_b 4.27001
_cell_length_c 9.88827
_cell_angle_alpha 89.99994
_cell_angle_beta 90.00014
_cell_angle_gamma 120.00000
_cell_volume 156.13767
_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 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.00000 0.00000 0.50000 1.00000
Th1 Th 0.33333 0.66667 0.25000 1.00000
Th2 Th 0.66667 0.33333 0.75000 1.00000
Mn1 Mn 0.66667 0.33333 0.06590 1.00000
Mn2 Mn 0.33333 0.66667 0.56590 1.00000
Mn3 Mn 0.66667 0.33333 0.43410 1.00000
Mn4 Mn 0.33333 0.66667 0.93410 1.00000
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