Th3(Pd2Au)2
Alexandria ALEXAlex-ID: agm005648018 · 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_843_spg12
ThPdAu Th3Pd5 ThPd3
2023-06-27 22:14:41.922141
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648018).
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 agm005648018
data_agm005648018
_cell_length_a 4.01229
_cell_length_b 5.69253
_cell_length_c 10.45738
_cell_angle_alpha 113.46569
_cell_angle_beta 90.00000
_cell_angle_gamma 110.63521
_cell_volume 202.27969
_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
Th1 Th 0.64536 0.29072 0.67955 1.00000
Th2 Th 0.00000 0.00000 0.00000 1.00000
Th3 Th 0.35464 0.70928 0.32045 1.00000
Pd1 Pd 0.73075 0.46151 0.07773 1.00000
Pd2 Pd 0.26925 0.53849 0.92227 1.00000
Pd3 Pd 0.88669 0.77337 0.54127 1.00000
Pd4 Pd 0.11331 0.22663 0.45873 1.00000
Au1 Au 0.61317 0.22634 0.26698 1.00000
Au2 Au 0.38683 0.77366 0.73302 1.00000
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