ScH11Ru5
Alexandria ALEXAlex-ID: agm006589366 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C11_28_spg8
H8Ru3 ScH5Ru Ru
2024-02-26 10:34:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006589366).
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 agm006589366
data_agm006589366
_cell_length_a 4.64934
_cell_length_b 4.64934
_cell_length_c 6.67778
_cell_angle_alpha 87.07829
_cell_angle_beta 87.07829
_cell_angle_gamma 114.78484
_cell_volume 130.46550
_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 0.19185 0.19185 0.87791 1.00000
H1 H 0.58971 0.58971 0.83020 1.00000
H2 H 0.25709 0.25709 0.39857 1.00000
H3 H 0.59534 0.84606 0.40842 1.00000
H4 H 0.24148 0.96441 0.58290 1.00000
H5 H 0.96441 0.24148 0.58290 1.00000
H6 H 0.84606 0.59534 0.40842 1.00000
H7 H 0.01322 0.01322 0.16161 1.00000
H8 H 0.61629 0.99436 0.93528 1.00000
H9 H 0.56825 0.25547 0.15282 1.00000
H10 H 0.25547 0.56825 0.15282 1.00000
H11 H 0.99436 0.61629 0.93528 1.00000
Ru1 Ru 0.27651 0.91165 0.31649 1.00000
Ru2 Ru 0.57240 0.91831 0.68133 1.00000
Ru3 Ru 0.91831 0.57240 0.68133 1.00000
Ru4 Ru 0.91165 0.27651 0.31649 1.00000
Ru5 Ru 0.68759 0.68759 0.07723 1.00000
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