CsIn5I6
Alexandria ALEXAlex-ID: agm006128317 · 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
AB5C6_8_spg12
InI CsI
2023-08-28 02:32:04.778000
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006128317).
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 agm006128317
data_agm006128317
_cell_length_a 8.75322
_cell_length_b 8.75322
_cell_length_c 8.75948
_cell_angle_alpha 99.58425
_cell_angle_beta 99.58426
_cell_angle_gamma 119.54532
_cell_volume 551.01445
_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 0.00000 0.00000 0.00000 1.00000
I1 I 0.44165 0.08920 0.26386 1.00000
I2 I 0.91080 0.55835 0.73614 1.00000
I3 I 0.27364 0.27364 0.75242 1.00000
I4 I 0.72636 0.72636 0.24758 1.00000
I5 I 0.08920 0.44165 0.26386 1.00000
I6 I 0.55835 0.91080 0.73614 1.00000
In1 In 0.83710 0.16290 0.50000 1.00000
In2 In 0.66717 0.33283 1.00000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
In4 In 0.33283 0.66717 0.00000 1.00000
In5 In 0.16290 0.83710 0.50000 1.00000
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