ScH7Au2
Alexandria ALEXAlex-ID: agm006202139 · 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
AB2C7_540_spg2
ScH3 H6Au ScAu4
2023-12-05 08:45:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006202139).
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 agm006202139
data_agm006202139
_cell_length_a 6.33278
_cell_length_b 5.99167
_cell_length_c 5.18139
_cell_angle_alpha 140.44973
_cell_angle_beta 51.74780
_cell_angle_gamma 121.78531
_cell_volume 97.82869
_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
Sc1 Sc 0.97324 0.35631 0.99754 1.00000
H1 H 0.09815 0.92724 0.31627 1.00000
H2 H 0.84833 0.78507 0.67866 1.00000
H3 H 0.37194 0.56322 0.88267 1.00000
H4 H 0.04739 0.14104 0.10361 1.00000
H5 H 0.47281 0.85570 0.49687 1.00000
H6 H 0.57528 0.14662 0.10794 1.00000
H7 H 0.89883 0.57100 0.89114 1.00000
Au1 Au 0.31717 0.13900 0.08979 1.00000
Au2 Au 0.62925 0.57219 0.90365 1.00000
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