Li3Zn2I6Cl
Alexandria ALEXAlex-ID: agm071361065 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_641_spg212
LiI ZnI2 LiCl
2024-09-12 16:31:32.698228
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071361065).
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 agm071361065
data_agm071361065
_cell_length_a 14.13279
_cell_length_b 14.13279
_cell_length_c 14.13279
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2822.82408
_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
Li1 Li 0.12500 0.61772 0.63228 1.00000
Li2 Li 0.37500 0.38228 0.13228 1.00000
Li3 Li 0.87500 0.11772 0.86772 1.00000
Li4 Li 0.62500 0.88228 0.36772 1.00000
Li5 Li 0.63228 0.12500 0.61772 1.00000
Li6 Li 0.13228 0.37500 0.38228 1.00000
Li7 Li 0.86772 0.87500 0.11772 1.00000
Li8 Li 0.36772 0.62500 0.88228 1.00000
Li9 Li 0.61772 0.63228 0.12500 1.00000
Li10 Li 0.38228 0.13228 0.37500 1.00000
Li11 Li 0.11772 0.86772 0.87500 1.00000
Li12 Li 0.88228 0.36772 0.62500 1.00000
Zn1 Zn 0.21978 0.21978 0.21978 1.00000
Zn2 Zn 0.28022 0.78022 0.71978 1.00000
Zn3 Zn 0.78022 0.71978 0.28022 1.00000
Zn4 Zn 0.71978 0.28022 0.78022 1.00000
Zn5 Zn 0.46978 0.96978 0.53022 1.00000
Zn6 Zn 0.03022 0.03022 0.03022 1.00000
Zn7 Zn 0.96978 0.53022 0.46978 1.00000
Zn8 Zn 0.53022 0.46978 0.96978 1.00000
I1 I 0.30868 0.81676 0.90038 1.00000
I2 I 0.19132 0.18324 0.40038 1.00000
I3 I 0.69132 0.31676 0.59962 1.00000
I4 I 0.80868 0.68324 0.09962 1.00000
I5 I 0.90038 0.30868 0.81676 1.00000
I6 I 0.40038 0.19132 0.18324 1.00000
I7 I 0.59962 0.69132 0.31676 1.00000
I8 I 0.09962 0.80868 0.68324 1.00000
I9 I 0.81676 0.90038 0.30868 1.00000
I10 I 0.18324 0.40038 0.19132 1.00000
I11 I 0.31676 0.59962 0.69132 1.00000
I12 I 0.68324 0.09962 0.80868 1.00000
I13 I 0.06676 0.05868 0.84962 1.00000
I14 I 0.43324 0.94132 0.34962 1.00000
I15 I 0.56676 0.44132 0.15038 1.00000
I16 I 0.93324 0.55868 0.65038 1.00000
I17 I 0.55868 0.65038 0.93324 1.00000
I18 I 0.44132 0.15038 0.56676 1.00000
I19 I 0.94132 0.34962 0.43324 1.00000
I20 I 0.05868 0.84962 0.06676 1.00000
I21 I 0.15038 0.56676 0.44132 1.00000
I22 I 0.65038 0.93324 0.55868 1.00000
I23 I 0.84962 0.06676 0.05868 1.00000
I24 I 0.34962 0.43324 0.94132 1.00000
Cl1 Cl 0.12500 0.12500 0.12500 1.00000
Cl2 Cl 0.37500 0.87500 0.62500 1.00000
Cl3 Cl 0.87500 0.62500 0.37500 1.00000
Cl4 Cl 0.62500 0.37500 0.87500 1.00000
