Pu3Zn7Ge4
Alexandria ALEXAlex-ID: agm005693661 · 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
A3B4C7_8_spg12
Pu3Ge5 Pu2Zn17 PuGe3
2023-06-29 18:36:53.951661
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693661).
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 agm005693661
data_agm005693661
_cell_length_a 4.34106
_cell_length_b 8.10807
_cell_length_c 8.31631
_cell_angle_alpha 69.72657
_cell_angle_beta 74.87079
_cell_angle_gamma 74.47255
_cell_volume 259.93518
_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 0.29535 0.20084 0.20846 1.00000
Pu2 Pu 0.70465 0.79916 0.79154 1.00000
Pu3 Pu 0.00000 0.50000 0.50000 1.00000
Zn1 Zn 0.34292 0.80315 0.51101 1.00000
Zn2 Zn 0.49474 0.18629 0.82423 1.00000
Zn3 Zn 0.85439 0.36170 0.92953 1.00000
Zn4 Zn 0.65708 0.19685 0.48899 1.00000
Zn5 Zn 0.14561 0.63830 0.07047 1.00000
Zn6 Zn 0.00000 0.00000 0.00000 1.00000
Zn7 Zn 0.50526 0.81371 0.17577 1.00000
Ge1 Ge 0.65215 0.47341 0.22228 1.00000
Ge2 Ge 0.34784 0.52659 0.77772 1.00000
Ge3 Ge 0.86280 0.91975 0.35465 1.00000
Ge4 Ge 0.13720 0.08025 0.64535 1.00000
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