CrIn2Cl5
Alexandria ALEXAlex-ID: agm003472089 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_424_spg107
Cr2(InCl3)3 InCl
2022-05-02 15:41:17.212941
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003472089).
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 agm003472089
data_agm003472089
_cell_length_a 7.28586
_cell_length_b 7.28716
_cell_length_c 7.01754
_cell_angle_alpha 121.26406
_cell_angle_beta 121.27124
_cell_angle_gamma 89.99861
_cell_volume 253.03221
_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
Cr1 Cr 0.98987 0.99025 0.97975 1.00000
In1 In 0.21193 0.71164 0.42384 1.00000
In2 In 0.71194 0.21002 0.42390 1.00000
Cl1 Cl 0.80394 0.24988 0.05366 1.00000
Cl2 Cl 0.24970 0.24986 0.05363 1.00000
Cl3 Cl 0.80324 0.80338 0.05215 1.00000
Cl4 Cl 0.24891 0.80337 0.05213 1.00000
Cl5 Cl 0.75747 0.75860 0.51495 1.00000
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