PuAl3(H3Au)4
Alexandria ALEXAlex-ID: agm006752178 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_5_spg155
AlH9 AlAu PuH3 H6Au
2024-01-27 08:24:21.538672
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006752178).
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 agm006752178
data_agm006752178
_cell_length_a 6.36952
_cell_length_b 6.36952
_cell_length_c 6.36952
_cell_angle_alpha 105.48473
_cell_angle_beta 105.48473
_cell_angle_gamma 105.48473
_cell_volume 223.51139
_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 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.42784 0.57216 0.00000 1.00000
Al2 Al 0.00000 0.42784 0.57216 1.00000
Al3 Al 0.57216 0.00000 0.42784 1.00000
H1 H 0.31526 0.50000 0.68474 1.00000
H2 H 0.50000 0.91302 0.08698 1.00000
H3 H 0.91302 0.08698 0.50000 1.00000
H4 H 0.08698 0.50000 0.91302 1.00000
H5 H 0.96647 0.32955 0.26932 1.00000
H6 H 0.32955 0.26932 0.96647 1.00000
H7 H 0.26932 0.96647 0.32955 1.00000
H8 H 0.73068 0.67045 0.03353 1.00000
H9 H 0.67045 0.03353 0.73068 1.00000
H10 H 0.03353 0.73068 0.67045 1.00000
H11 H 0.50000 0.68474 0.31526 1.00000
H12 H 0.68474 0.31526 0.50000 1.00000
Au1 Au 0.08804 0.91196 0.50000 1.00000
Au2 Au 0.50000 0.08804 0.91196 1.00000
Au3 Au 0.91196 0.50000 0.08804 1.00000
Au4 Au 0.50000 0.50000 0.50000 1.00000
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