CsMnAuCl6
Alexandria ALEXAlex-ID: agm005099670 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_126_spg5
MnCl3 Cs2MnCl6 CsAuCl4 Au
2022-08-14 03:26:49.249898
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005099670).
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 agm005099670
data_agm005099670
_cell_length_a 6.58161
_cell_length_b 7.54351
_cell_length_c 7.62287
_cell_angle_alpha 97.51066
_cell_angle_beta 94.73059
_cell_angle_gamma 55.56614
_cell_volume 309.45397
_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 0.04986 0.97669 0.00065 1.00000
Mn1 Mn 0.34421 0.32828 0.49854 1.00000
Au1 Au 0.65264 0.67386 0.50200 1.00000
Cl1 Cl 0.00667 0.37861 0.32032 1.00000
Cl2 Cl 0.36171 0.00836 0.67128 1.00000
Cl3 Cl 0.61483 0.32398 0.69863 1.00000
Cl4 Cl 0.01784 0.60784 0.68228 1.00000
Cl5 Cl 0.35221 0.63454 0.33198 1.00000
Cl6 Cl 0.59980 0.06789 0.29423 1.00000
获取直接链接