Cs2In2I5
Alexandria ALEXAlex-ID: agm009786403 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_532_spg9
CsInI4 InI CsI
2024-03-26 19:17:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009786403).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009786403
data_agm009786403
_cell_length_a 14.25910
_cell_length_b 14.25910
_cell_length_c 14.25910
_cell_angle_alpha 145.02819
_cell_angle_beta 144.20469
_cell_angle_gamma 50.90960
_cell_volume 966.89213
_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 0.61816 0.62044 0.02578 1.00000
Cs2 Cs 0.38184 0.40762 0.00228 1.00000
Cs3 Cs 0.09466 0.12044 0.00228 1.00000
Cs4 Cs 0.90534 0.90762 0.02578 1.00000
In1 In 0.50000 0.01428 0.51428 1.00000
In2 In 0.00000 0.51428 0.51428 1.00000
In3 In 0.70811 0.21933 0.42743 1.00000
In4 In 0.29189 0.71933 0.51122 1.00000
I1 I 0.74514 0.25940 0.01452 1.00000
I2 I 0.25486 0.26938 0.51426 1.00000
I3 I 0.74488 0.75940 0.51426 1.00000
I4 I 0.25512 0.76938 0.01452 1.00000
I5 I 0.64738 0.13798 0.53936 1.00000
I6 I 0.35262 0.89197 0.49060 1.00000
I7 I 0.09862 0.63798 0.49060 1.00000
I8 I 0.90138 0.39197 0.53936 1.00000
I9 I 0.63955 0.84357 0.98312 1.00000
I10 I 0.36045 0.34357 0.20402 1.00000
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