Pu2Zr6Pa
Alexandria ALEXAlex-ID: agm005725839 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1975_spg15
Pu Zr Pa
2023-07-11 01:54:55.649444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005725839).
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 agm005725839
data_agm005725839
_cell_length_a 5.32168
_cell_length_b 10.46812
_cell_length_c 10.46813
_cell_angle_alpha 49.09506
_cell_angle_beta 79.09392
_cell_angle_gamma 79.09395
_cell_volume 431.10966
_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 0.54007 0.66646 0.83043 1.00000
Pu2 Pu 0.95993 0.16957 0.33354 1.00000
Pu3 Pu 0.45993 0.33354 0.16957 1.00000
Pu4 Pu 0.04007 0.83043 0.66646 1.00000
Zr1 Zr 0.59147 0.50864 0.65319 1.00000
Zr2 Zr 0.90853 0.34681 0.49135 1.00000
Zr3 Zr 0.40853 0.49136 0.34681 1.00000
Zr4 Zr 0.09147 0.65319 0.50864 1.00000
Zr5 Zr 0.56506 0.91369 0.41399 1.00000
Zr6 Zr 0.93494 0.58601 0.08631 1.00000
Zr7 Zr 0.43494 0.08631 0.58601 1.00000
Zr8 Zr 0.06506 0.41399 0.91369 1.00000
Zr9 Zr 0.36273 0.83182 0.99577 1.00000
Zr10 Zr 0.13727 0.00423 0.16818 1.00000
Zr11 Zr 0.63727 0.16818 0.00423 1.00000
Zr12 Zr 0.86273 0.99577 0.83182 1.00000
Pa1 Pa 0.25000 0.23922 0.76078 1.00000
Pa2 Pa 0.75000 0.76078 0.23922 1.00000
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