AlCrI6
Alexandria ALEXAlex-ID: agm005793059 · 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
ABC6_256_spg12
CrI3 AlI3
2023-07-24 16:04:55.415916
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005793059).
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 agm005793059
data_agm005793059
_cell_length_a 6.92766
_cell_length_b 7.58539
_cell_length_c 7.58545
_cell_angle_alpha 125.64503
_cell_angle_beta 99.18689
_cell_angle_gamma 99.18770
_cell_volume 303.49048
_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
Al1 Al 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
I1 I 0.75149 0.61092 0.89240 1.00000
I2 I 0.75150 0.89241 0.61093 1.00000
I3 I 0.24850 0.10759 0.38907 1.00000
I4 I 0.24851 0.38908 0.10760 1.00000
I5 I 0.74512 0.25536 0.25536 1.00000
I6 I 0.25488 0.74464 0.74464 1.00000
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