Y2Si5Ru3
Alexandria ALEXAlex-ID: agm040494335 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_23_spg128
Y2Si5Ru3
2024-12-04 13:14:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040494335).
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 agm040494335
data_agm040494335
_cell_length_a 5.66218
_cell_length_b 10.70514
_cell_length_c 10.74999
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 651.60476
_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
Y1 Y 0.50000 0.43010 0.76297 1.00000
Y2 Y 0.50000 0.56990 0.23703 1.00000
Y3 Y 0.00000 0.06990 0.26297 1.00000
Y4 Y 0.00000 0.93010 0.73703 1.00000
Y5 Y 0.50000 0.26489 0.07650 1.00000
Y6 Y 0.50000 0.73511 0.92350 1.00000
Y7 Y 0.00000 0.76489 0.42350 1.00000
Y8 Y 0.00000 0.23511 0.57650 1.00000
Si1 Si 0.50000 0.97524 0.81900 1.00000
Si2 Si 0.50000 0.02476 0.18100 1.00000
Si3 Si 0.00000 0.52476 0.31900 1.00000
Si4 Si 0.00000 0.47524 0.68100 1.00000
Si5 Si 0.50000 0.32134 0.52222 1.00000
Si6 Si 0.50000 0.67866 0.47778 1.00000
Si7 Si 0.00000 0.82134 0.97778 1.00000
Si8 Si 0.00000 0.17866 0.02222 1.00000
Si9 Si 0.77638 0.68096 0.66605 1.00000
Si10 Si 0.77638 0.31904 0.33395 1.00000
Si11 Si 0.27638 0.81904 0.16605 1.00000
Si12 Si 0.27638 0.18096 0.83395 1.00000
Si13 Si 0.72362 0.18096 0.83395 1.00000
Si14 Si 0.72362 0.81904 0.16605 1.00000
Si15 Si 0.22362 0.68096 0.66605 1.00000
Si16 Si 0.22362 0.31904 0.33395 1.00000
Si17 Si 0.74473 0.00000 0.50000 1.00000
Si18 Si 0.24473 0.50000 0.00000 1.00000
Si19 Si 0.25527 0.00000 0.50000 1.00000
Si20 Si 0.75527 0.50000 0.00000 1.00000
Ru1 Ru 0.75303 0.50000 0.50000 1.00000
Ru2 Ru 0.25303 0.00000 0.00000 1.00000
Ru3 Ru 0.74697 0.00000 0.00000 1.00000
Ru4 Ru 0.24697 0.50000 0.50000 1.00000
Ru5 Ru 0.50000 0.12380 0.64396 1.00000
Ru6 Ru 0.50000 0.87620 0.35604 1.00000
Ru7 Ru 0.00000 0.37620 0.14396 1.00000
Ru8 Ru 0.00000 0.62380 0.85604 1.00000
Ru9 Ru 0.50000 0.14735 0.37316 1.00000
Ru10 Ru 0.50000 0.85265 0.62684 1.00000
Ru11 Ru 0.00000 0.64735 0.12684 1.00000
Ru12 Ru 0.00000 0.35265 0.87316 1.00000
