Pu7Th2Zr
Alexandria ALEXAlex-ID: agm012842979 · 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
AB2C7_330_spg12
Pu Th Zr
2024-06-06 22:00:31.898350
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012842979).
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 agm012842979
data_agm012842979
_cell_length_a 8.31399
_cell_length_b 8.31399
_cell_length_c 10.30774
_cell_angle_alpha 68.84625
_cell_angle_beta 68.84625
_cell_angle_gamma 22.41231
_cell_volume 252.60207
_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 0.30715 0.30715 0.07616 1.00000
Pu2 Pu 0.69285 0.69285 0.92384 1.00000
Pu3 Pu 0.09816 0.09816 0.70849 1.00000
Pu4 Pu 0.90184 0.90184 0.29151 1.00000
Pu5 Pu 0.41006 0.41006 0.80759 1.00000
Pu6 Pu 0.58994 0.58994 0.19241 1.00000
Pu7 Pu 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.69893 0.69893 0.38916 1.00000
Th2 Th 0.30107 0.30107 0.61084 1.00000
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
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