CsMnICl6
Alexandria ALEXAlex-ID: agm005100180 · 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_253_spg5
MnCl3 ICl3 Cs2MnCl6 ICl
2022-08-14 08:14:21.143090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100180).
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 agm005100180
data_agm005100180
_cell_length_a 8.33588
_cell_length_b 7.44007
_cell_length_c 7.01106
_cell_angle_alpha 82.97889
_cell_angle_beta 77.62044
_cell_angle_gamma 56.07329
_cell_volume 352.40430
_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 0.99504 0.01272 0.99909 1.00000
Mn1 Mn 0.68733 0.62482 0.50007 1.00000
I1 I 0.19404 0.61151 0.50014 1.00000
Cl1 Cl 0.95787 0.36865 0.30663 1.00000
Cl2 Cl 0.42564 0.88556 0.69581 1.00000
Cl3 Cl 0.67040 0.37021 0.69647 1.00000
Cl4 Cl 0.89042 0.62140 0.69466 1.00000
Cl5 Cl 0.48796 0.62109 0.30556 1.00000
Cl6 Cl 0.69106 0.88409 0.30148 1.00000
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