Pu3Fe2Cu3
Alexandria ALEXAlex-ID: agm009115397 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_5_spg193
PuFe2 Pu PuCu2
2024-05-28 23:24:26.753375
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009115397).
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 agm009115397
data_agm009115397
_cell_length_a 8.11975
_cell_length_b 8.11975
_cell_length_c 4.91126
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 280.42018
_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 0.23786 0.00000 0.25000 1.00000
Pu2 Pu 0.00000 0.23786 0.25000 1.00000
Pu3 Pu 0.76214 0.76214 0.25000 1.00000
Pu4 Pu 0.76214 0.00000 0.75000 1.00000
Pu5 Pu 0.00000 0.76214 0.75000 1.00000
Pu6 Pu 0.23786 0.23786 0.75000 1.00000
Fe1 Fe 0.66667 0.33333 0.00000 1.00000
Fe2 Fe 0.33333 0.66667 0.50000 1.00000
Fe3 Fe 0.33333 0.66667 0.00000 1.00000
Fe4 Fe 0.66667 0.33333 0.50000 1.00000
Cu1 Cu 0.57244 0.00000 0.25000 1.00000
Cu2 Cu 0.00000 0.57244 0.25000 1.00000
Cu3 Cu 0.42756 0.42756 0.25000 1.00000
Cu4 Cu 0.42756 0.00000 0.75000 1.00000
Cu5 Cu 0.00000 0.42756 0.75000 1.00000
Cu6 Cu 0.57244 0.57244 0.75000 1.00000
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