Pa2Si5Ru3
Alexandria ALEXAlex-ID: agm005585342 · 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
A2B3C5_1_spg72
Pa2Si5Ru3
2023-06-25 10:22:44.653064
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005585342).
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 agm005585342
data_agm005585342
_cell_length_a 5.73165
_cell_length_b 8.12588
_cell_length_c 8.12588
_cell_angle_alpha 92.90157
_cell_angle_beta 70.35426
_cell_angle_gamma 70.35426
_cell_volume 329.91918
_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
Pa1 Pa 0.26412 0.86951 0.59633 1.00000
Pa2 Pa 0.23588 0.40367 0.13049 1.00000
Pa3 Pa 0.73588 0.13049 0.40367 1.00000
Pa4 Pa 0.76412 0.59633 0.86951 1.00000
Si1 Si 0.33812 0.05957 0.26301 1.00000
Si2 Si 0.16188 0.73699 0.94043 1.00000
Si3 Si 0.66188 0.94043 0.73699 1.00000
Si4 Si 0.83812 0.26301 0.05957 1.00000
Si5 Si 0.25000 0.20690 0.79310 1.00000
Si6 Si 0.75000 0.79310 0.20690 1.00000
Si7 Si 0.25000 0.51362 0.48638 1.00000
Si8 Si 0.75000 0.48638 0.51362 1.00000
Si9 Si 0.25000 0.77774 0.22226 1.00000
Si10 Si 0.75000 0.22226 0.77774 1.00000
Ru1 Ru 0.13371 0.25449 0.54102 1.00000
Ru2 Ru 0.36629 0.45898 0.74551 1.00000
Ru3 Ru 0.86629 0.74551 0.45898 1.00000
Ru4 Ru 0.63371 0.54102 0.25449 1.00000
Ru5 Ru 0.25000 0.99964 0.00036 1.00000
Ru6 Ru 0.75000 0.00036 0.99964 1.00000
