Mn2SnCl6
Alexandria ALEXAlex-ID: agm005658997 · 空间群: P-31m (#162)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_4_spg162
SnCl2 MnCl2
2023-07-06 18:44:06.303258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658997).
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
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# CIF generated by HEAS from Alexandria entry agm005658997
data_agm005658997
_cell_length_a 6.21105
_cell_length_b 6.54123
_cell_length_c 6.54123
_cell_angle_alpha 119.99951
_cell_angle_beta 90.00025
_cell_angle_gamma 90.00025
_cell_volume 230.15293
_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
Mn1 Mn 0.50000 0.66667 0.33333 1.00000
Mn2 Mn 0.50000 0.33333 0.66667 1.00000
Sn1 Sn 0.00000 1.00000 1.00000 1.00000
Cl1 Cl 0.72960 0.64101 0.64101 1.00000
Cl2 Cl 0.27040 0.64100 0.99999 1.00000
Cl3 Cl 0.27040 0.99999 0.64100 1.00000
Cl4 Cl 0.72960 0.35900 0.00001 1.00000
Cl5 Cl 0.27040 0.35900 0.35900 1.00000
Cl6 Cl 0.72960 0.00001 0.35900 1.00000
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