PaHAu
Alexandria ALEXAlex-ID: agm005702198 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_10154_spg11
Pa3Au PaH3 PaAu2
2023-06-19 09:32:59.391665
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702198).
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 agm005702198
data_agm005702198
_cell_length_a 3.70395
_cell_length_b 4.39485
_cell_length_c 6.36121
_cell_angle_alpha 90.00307
_cell_angle_beta 106.90939
_cell_angle_gamma 90.00004
_cell_volume 99.07285
_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
Pa1 Pa 0.26974 0.11550 0.00199 1.00000
Pa2 Pa 0.96036 0.61546 0.38365 1.00000
H1 H 0.35273 0.61550 0.16810 1.00000
H2 H 0.87739 0.11545 0.21756 1.00000
Au1 Au 0.68605 0.61549 0.83441 1.00000
Au2 Au 0.54402 0.11547 0.55119 1.00000
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