PuZr6Zn5
Alexandria ALEXAlex-ID: agm006137656 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_53_spg71
ZrZn Pu Zr
2023-09-12 21:25:46.355352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006137656).
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 agm006137656
data_agm006137656
_cell_length_a 4.80765
_cell_length_b 6.75390
_cell_length_c 8.26842
_cell_angle_alpha 114.10563
_cell_angle_beta 106.90170
_cell_angle_gamma 89.99896
_cell_volume 232.30346
_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
Zn1 Zn 0.33520 0.83520 0.67040 1.00000
Zn2 Zn 0.66822 0.66822 0.33644 1.00000
Zn3 Zn 0.00000 0.50000 0.00000 1.00000
Zn4 Zn 0.33178 0.33178 0.66356 1.00000
Zn5 Zn 0.66480 0.16480 0.32960 1.00000
Zr1 Zr 0.16683 0.41735 0.33366 1.00000
Zr2 Zr 0.16683 0.91630 0.33366 1.00000
Zr3 Zr 0.50000 0.25388 1.00000 1.00000
Zr4 Zr 0.50000 0.74612 0.00000 1.00000
Zr5 Zr 0.83317 0.08370 0.66634 1.00000
Zr6 Zr 0.83317 0.58265 0.66634 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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