CsSmHgI6
Alexandria ALEXAlex-ID: agm005100239 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
Cs3Sm2I9 Cs2Hg3I8 SmI3
2022-12-15 21:01:40.455057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100239).
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 agm005100239
data_agm005100239
_cell_length_a 8.35665
_cell_length_b 8.35788
_cell_length_c 8.40132
_cell_angle_alpha 93.61933
_cell_angle_beta 86.40271
_cell_angle_gamma 55.82409
_cell_volume 481.04595
_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
Cs1 Cs 0.99249 0.99238 0.99995 1.00000
Sm1 Sm 0.65777 0.65779 0.49996 1.00000
Hg1 Hg 0.35784 0.35783 0.50004 1.00000
I1 I 0.96826 0.43303 0.21720 1.00000
I2 I 0.43304 0.96842 0.78274 1.00000
I3 I 0.66754 0.34005 0.68013 1.00000
I4 I 0.00726 0.57574 0.70231 1.00000
I5 I 0.33984 0.66758 0.31990 1.00000
I6 I 0.57573 0.00722 0.29767 1.00000
获取直接链接