AcSn(H3Au)2
Alexandria ALEXAlex-ID: agm007777909 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1043_spg15
AcH3 SnAu AcAu3 H6Au
2024-02-09 09:52:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007777909).
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 agm007777909
data_agm007777909
_cell_length_a 7.08093
_cell_length_b 7.08093
_cell_length_c 7.77496
_cell_angle_alpha 57.28935
_cell_angle_beta 57.28935
_cell_angle_gamma 77.21605
_cell_volume 274.60909
_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 0.61068 0.38932 0.25000 1.00000
Ac2 Ac 0.38932 0.61068 0.75000 1.00000
Sn1 Sn 0.03333 0.96667 0.25000 1.00000
Sn2 Sn 0.96667 0.03333 0.75000 1.00000
H1 H 0.70196 0.97826 0.35852 1.00000
H2 H 0.02174 0.29804 0.14148 1.00000
H3 H 0.29804 0.02174 0.64148 1.00000
H4 H 0.97826 0.70196 0.85852 1.00000
H5 H 0.43245 0.26176 0.10398 1.00000
H6 H 0.73824 0.56755 0.39602 1.00000
H7 H 0.56755 0.73824 0.89602 1.00000
H8 H 0.26176 0.43245 0.60398 1.00000
H9 H 0.50896 0.71474 0.32340 1.00000
H10 H 0.28526 0.49104 0.17660 1.00000
H11 H 0.49104 0.28526 0.67660 1.00000
H12 H 0.71474 0.50896 0.82340 1.00000
Au1 Au 0.99006 0.47502 0.70611 1.00000
Au2 Au 0.52498 0.00994 0.79389 1.00000
Au3 Au 0.00994 0.52498 0.29389 1.00000
Au4 Au 0.47502 0.99006 0.20611 1.00000
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