Sm3CCl5
Alexandria ALEXAlex-ID: agm003564014 · 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
AB3C5_202_spg12
Sm7(CCl5)2 Sm4C2Cl5 SmCl3
2022-03-24 19:25:26.247292
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003564014).
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 agm003564014
data_agm003564014
_cell_length_a 7.90315
_cell_length_b 7.90315
_cell_length_c 9.11961
_cell_angle_alpha 74.88132
_cell_angle_beta 74.88132
_cell_angle_gamma 72.10967
_cell_volume 513.08263
_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
Sm1 Sm 0.65868 0.65868 0.83735 1.00000
Sm2 Sm 0.75765 0.75765 0.36891 1.00000
Sm3 Sm 0.00000 0.00000 0.00000 1.00000
Sm4 Sm 0.00000 0.00000 0.50000 1.00000
Sm5 Sm 0.34132 0.34132 0.16265 1.00000
Sm6 Sm 0.24235 0.24235 0.63109 1.00000
C1 C 0.06283 0.06283 0.72004 1.00000
C2 C 0.93717 0.93717 0.27996 1.00000
Cl1 Cl 0.00778 0.38266 0.35967 1.00000
Cl2 Cl 0.30671 0.69329 0.00000 1.00000
Cl3 Cl 0.76145 0.76145 0.06092 1.00000
Cl4 Cl 0.44866 0.44866 0.35952 1.00000
Cl5 Cl 0.55134 0.55134 0.64048 1.00000
Cl6 Cl 0.23855 0.23855 0.93908 1.00000
Cl7 Cl 0.38266 0.00778 0.35967 1.00000
Cl8 Cl 0.69329 0.30671 0.00000 1.00000
Cl9 Cl 0.99222 0.61734 0.64033 1.00000
Cl10 Cl 0.61734 0.99222 0.64033 1.00000
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