Cs2SrCuCl6
Alexandria ALEXAlex-ID: agm004472085 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_376_spg139
CsSrCl3 CsCuCl3
2017-09-10 00:59:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004472085).
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 agm004472085
data_agm004472085
_cell_length_a 7.34920
_cell_length_b 7.34920
_cell_length_c 7.87871
_cell_angle_alpha 62.19939
_cell_angle_beta 62.19939
_cell_angle_gamma 90.00000
_cell_volume 319.84532
_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 0.75000 0.25000 0.50000 1.00000
Cs2 Cs 0.25000 0.75000 0.50000 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.23822 0.23822 0.52355 1.00000
Cl2 Cl 0.76178 0.76178 0.47645 1.00000
Cl3 Cl 0.27815 0.27815 0.00000 1.00000
Cl4 Cl 0.72185 0.72185 0.00000 1.00000
Cl5 Cl 0.72185 0.27815 0.00000 1.00000
Cl6 Cl 0.27815 0.72185 0.00000 1.00000
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