AcH2Au
Alexandria ALEXAlex-ID: agm005742871 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7980_spg62
AcH3 AcAu3
2023-07-09 20:47:00.539937
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005742871).
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 agm005742871
data_agm005742871
_cell_length_a 5.12795
_cell_length_b 6.75329
_cell_length_c 7.82280
_cell_angle_alpha 90.00000
_cell_angle_beta 89.98039
_cell_angle_gamma 90.00000
_cell_volume 270.90740
_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
Ac1 Ac 0.74995 0.84889 0.82948 1.00000
Ac2 Ac 0.25005 0.34889 0.67052 1.00000
Ac3 Ac 0.25005 0.15111 0.17052 1.00000
Ac4 Ac 0.74995 0.65111 0.32948 1.00000
H1 H 0.98831 0.85348 0.10803 1.00000
H2 H 0.01169 0.35348 0.39197 1.00000
H3 H 0.01169 0.14652 0.89197 1.00000
H4 H 0.98831 0.64652 0.60803 1.00000
H5 H 0.48649 0.14548 0.89152 1.00000
H6 H 0.48649 0.35452 0.39152 1.00000
H7 H 0.51351 0.85452 0.10848 1.00000
H8 H 0.51351 0.64548 0.60848 1.00000
Au1 Au 0.25005 0.61996 0.02369 1.00000
Au2 Au 0.74995 0.38004 0.97631 1.00000
Au3 Au 0.74995 0.11996 0.47631 1.00000
Au4 Au 0.25005 0.88004 0.52369 1.00000
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