AsRu3
Alexandria ALEXAlex-ID: agm005495405 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_3_spg194
As2Ru Ru
2023-03-18 08:30:36.133111
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005495405).
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 agm005495405
data_agm005495405
_cell_length_a 5.57742
_cell_length_b 5.57742
_cell_length_c 4.23227
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 114.01729
_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
As1 As 0.33333 0.66667 0.25000 1.00000
As2 As 0.66667 0.33333 0.75000 1.00000
Ru1 Ru 0.83112 0.66225 0.25000 1.00000
Ru2 Ru 0.33775 0.16888 0.25000 1.00000
Ru3 Ru 0.83112 0.16888 0.25000 1.00000
Ru4 Ru 0.16888 0.33775 0.75000 1.00000
Ru5 Ru 0.66225 0.83112 0.75000 1.00000
Ru6 Ru 0.16888 0.83112 0.75000 1.00000
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