Li3Cd2Br6Cl
Alexandria ALEXAlex-ID: agm071335451 · 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_646_spg212
LiBr CdBr2 LiCl
2024-08-07 02:42:13.253755
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071335451).
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 agm071335451
data_agm071335451
_cell_length_a 12.62342
_cell_length_b 12.62342
_cell_length_c 12.62342
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2011.54993
_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 0.99517 0.25483 1.00000
Li2 Li 0.37500 0.00483 0.75483 1.00000
Li3 Li 0.87500 0.49517 0.24517 1.00000
Li4 Li 0.62500 0.50483 0.74517 1.00000
Li5 Li 0.25483 0.12500 0.99517 1.00000
Li6 Li 0.75483 0.37500 0.00483 1.00000
Li7 Li 0.24517 0.87500 0.49517 1.00000
Li8 Li 0.74517 0.62500 0.50483 1.00000
Li9 Li 0.99517 0.25483 0.12500 1.00000
Li10 Li 0.00483 0.75483 0.37500 1.00000
Li11 Li 0.49517 0.24517 0.87500 1.00000
Li12 Li 0.50483 0.74517 0.62500 1.00000
Cd1 Cd 0.00125 0.00125 0.00125 1.00000
Cd2 Cd 0.49875 0.99875 0.50125 1.00000
Cd3 Cd 0.99875 0.50125 0.49875 1.00000
Cd4 Cd 0.50125 0.49875 0.99875 1.00000
Cd5 Cd 0.25125 0.75125 0.74875 1.00000
Cd6 Cd 0.24875 0.24875 0.24875 1.00000
Cd7 Cd 0.75125 0.74875 0.25125 1.00000
Cd8 Cd 0.74875 0.25125 0.75125 1.00000
Br1 Br 0.13109 0.40277 0.17141 1.00000
Br2 Br 0.36891 0.59723 0.67141 1.00000
Br3 Br 0.86891 0.90277 0.32859 1.00000
Br4 Br 0.63109 0.09723 0.82859 1.00000
Br5 Br 0.17141 0.13109 0.40277 1.00000
Br6 Br 0.67141 0.36891 0.59723 1.00000
Br7 Br 0.32859 0.86891 0.90277 1.00000
Br8 Br 0.82859 0.63109 0.09723 1.00000
Br9 Br 0.40277 0.17141 0.13109 1.00000
Br10 Br 0.59723 0.67141 0.36891 1.00000
Br11 Br 0.90277 0.32859 0.86891 1.00000
Br12 Br 0.09723 0.82859 0.63109 1.00000
Br13 Br 0.65277 0.88109 0.57859 1.00000
Br14 Br 0.84723 0.11891 0.07859 1.00000
Br15 Br 0.15277 0.61891 0.42141 1.00000
Br16 Br 0.34723 0.38109 0.92141 1.00000
Br17 Br 0.38109 0.92141 0.34723 1.00000
Br18 Br 0.61891 0.42141 0.15277 1.00000
Br19 Br 0.11891 0.07859 0.84723 1.00000
Br20 Br 0.88109 0.57859 0.65277 1.00000
Br21 Br 0.42141 0.15277 0.61891 1.00000
Br22 Br 0.92141 0.34723 0.38109 1.00000
Br23 Br 0.57859 0.65277 0.88109 1.00000
Br24 Br 0.07859 0.84723 0.11891 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
