ThPaAu4
Alexandria ALEXAlex-ID: agm005778201 · 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
ABC4_1196_spg71
ThAu2 PaAu2
2023-07-27 04:08:04.155705
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778201).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005778201
data_agm005778201
_cell_length_a 4.81794
_cell_length_b 5.83684
_cell_length_c 5.83687
_cell_angle_alpha 68.38528
_cell_angle_beta 65.62441
_cell_angle_gamma 65.62429
_cell_volume 132.24655
_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 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.00000 0.50000 0.00000 1.00000
Au1 Au 0.66649 0.57761 0.58942 1.00000
Au2 Au 0.33351 0.42239 0.41058 1.00000
Au3 Au 0.33352 0.91051 0.92245 1.00000
Au4 Au 0.66648 0.08949 0.07755 1.00000
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