Cs(ICl3)2
Alexandria ALEXAlex-ID: agm097749070 · 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
AB2C6_572_spg2
ICl CsICl4 ICl3
2025-04-08 13:11:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097749070).
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 agm097749070
data_agm097749070
_cell_length_a 4.78782
_cell_length_b 7.73048
_cell_length_c 11.19548
_cell_angle_alpha 107.51351
_cell_angle_beta 73.06999
_cell_angle_gamma 105.97547
_cell_volume 369.95730
_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 0.49930 0.57212 0.67950 1.00000
I1 I 0.63101 0.17283 0.95830 1.00000
I2 I 0.27627 0.01488 0.43223 1.00000
Cl1 Cl 0.90595 0.29579 0.13009 1.00000
Cl2 Cl 0.55644 0.77240 0.40269 1.00000
Cl3 Cl 0.35363 0.04615 0.77531 1.00000
Cl4 Cl 0.45334 0.87070 0.01345 1.00000
Cl5 Cl 0.81905 0.48277 0.89274 1.00000
Cl6 Cl 0.00500 0.27236 0.46567 1.00000
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