Cs6I2Cl3
Alexandria ALEXAlex-ID: agm005606437 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C6_127_spg1
CsI Cs CsCl
2023-06-12 09:28:47.785073
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606437).
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 agm005606437
data_agm005606437
_cell_length_a 9.05272
_cell_length_b 9.05271
_cell_length_c 9.20772
_cell_angle_alpha 80.56223
_cell_angle_beta 70.85549
_cell_angle_gamma 59.99995
_cell_volume 617.35065
_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 0.40801 0.67036 0.77544 1.00000
Cs2 Cs 0.73783 1.00000 0.77528 1.00000
Cs3 Cs 0.07837 0.32964 0.77544 1.00000
Cs4 Cs 0.26217 0.00000 0.22472 1.00000
Cs5 Cs 0.59199 0.32964 0.22456 1.00000
Cs6 Cs 0.92163 0.67036 0.22456 1.00000
I1 I 0.16654 0.66691 0.50000 1.00000
I2 I 0.83346 0.33309 0.50000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.33268 0.33465 0.00000 1.00000
Cl3 Cl 0.66732 0.66535 1.00000 1.00000
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