Pr6SiRu2Cl3
Alexandria ALEXAlex-ID: agm004627747 · 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
AB2C3D6_175_spg12
PrSiRu Pr5Ru2 Pr3SiCl3 Pr3RuCl3
2022-06-29 18:19:49.458369
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004627747).
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 agm004627747
data_agm004627747
_cell_length_a 7.25545
_cell_length_b 7.25545
_cell_length_c 7.85413
_cell_angle_alpha 98.86308
_cell_angle_beta 98.86308
_cell_angle_gamma 120.12732
_cell_volume 340.13056
_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
Pr1 Pr 0.93195 0.58226 0.79096 1.00000
Pr2 Pr 0.72038 0.72038 0.21012 1.00000
Pr3 Pr 0.06805 0.41774 0.20904 1.00000
Pr4 Pr 0.58226 0.93195 0.79096 1.00000
Pr5 Pr 0.27962 0.27962 0.78988 1.00000
Pr6 Pr 0.41774 0.06805 0.20904 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.33348 0.66652 0.00000 1.00000
Ru2 Ru 0.66652 0.33348 0.00000 1.00000
Cl1 Cl 0.16473 0.83527 0.50000 1.00000
Cl2 Cl 0.83527 0.16473 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
获取直接链接