Cs4In3I10
Alexandria ALEXAlex-ID: agm005586232 · 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
A3B4C10_3_spg139
CsInI4 InI CsI
2023-06-09 01:29:07.660459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005586232).
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 agm005586232
data_agm005586232
_cell_length_a 6.13867
_cell_length_b 6.13867
_cell_length_c 22.51835
_cell_angle_alpha 97.83402
_cell_angle_beta 97.83401
_cell_angle_gamma 90.00000
_cell_volume 832.64983
_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 0.56785 0.56785 0.13571 1.00000
Cs2 Cs 0.43215 0.43215 0.86429 1.00000
Cs3 Cs 0.30045 0.30045 0.60091 1.00000
Cs4 Cs 0.69955 0.69955 0.39909 1.00000
In1 In 0.14300 0.14300 0.28599 1.00000
In2 In 0.85700 0.85700 0.71401 1.00000
In3 In 0.00000 0.00000 0.00000 1.00000
I1 I 0.13921 0.63921 0.27843 1.00000
I2 I 0.06935 0.06935 0.13870 1.00000
I3 I 0.63921 0.13921 0.27843 1.00000
I4 I 0.86079 0.36079 0.72157 1.00000
I5 I 0.36079 0.86079 0.72157 1.00000
I6 I 0.93065 0.93065 0.86130 1.00000
I7 I 0.21246 0.21246 0.42492 1.00000
I8 I 0.78754 0.78754 0.57508 1.00000
I9 I 0.00000 0.50000 0.00000 1.00000
I10 I 0.50000 0.00000 0.00000 1.00000
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