Pu2Zr4Pa3
Alexandria ALEXAlex-ID: agm005656879 · 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
A2B3C4_1377_spg12
Pu Zr Pa
2023-06-29 16:36:20.089043
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656879).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005656879
data_agm005656879
_cell_length_a 6.17097
_cell_length_b 12.64080
_cell_length_c 10.57857
_cell_angle_alpha 89.91506
_cell_angle_beta 31.07662
_cell_angle_gamma 90.33680
_cell_volume 425.90945
_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 0.46249 0.80585 0.51906 1.00000
Pu2 Pu 0.09819 0.39432 0.19875 1.00000
Pu3 Pu 0.53751 0.19415 0.48094 1.00000
Pu4 Pu 0.90181 0.60568 0.80125 1.00000
Zr1 Zr 0.50031 0.00084 0.75321 1.00000
Zr2 Zr 0.95482 0.24149 0.02281 1.00000
Zr3 Zr 0.49969 0.99916 0.24679 1.00000
Zr4 Zr 0.04518 0.75851 0.97719 1.00000
Zr5 Zr 0.04613 0.75707 0.47749 1.00000
Zr6 Zr 0.49792 0.49891 0.23022 1.00000
Zr7 Zr 0.95387 0.24293 0.52251 1.00000
Zr8 Zr 0.50208 0.50109 0.76978 1.00000
Pa1 Pa 0.00503 0.00116 0.74779 1.00000
Pa2 Pa 0.52883 0.20300 0.98573 1.00000
Pa3 Pa 0.99497 0.99884 0.25221 1.00000
Pa4 Pa 0.47117 0.79700 0.01427 1.00000
Pa5 Pa 0.16837 0.40542 0.66660 1.00000
Pa6 Pa 0.83163 0.59458 0.33340 1.00000
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