Li2Ca5Cl12
Alexandria ALEXAlex-ID: agm005669160 · 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
A2B5C12_277_spg12
CaCl2 LiCl
2023-06-25 22:33:17.056993
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669160).
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 agm005669160
data_agm005669160
_cell_length_a 7.76007
_cell_length_b 8.17049
_cell_length_c 9.86836
_cell_angle_alpha 109.50441
_cell_angle_beta 90.00000
_cell_angle_gamma 118.35178
_cell_volume 509.47035
_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 0.71224 1.00000 0.00000 1.00000
Li2 Li 0.28776 0.00000 1.00000 1.00000
Ca1 Ca 0.30582 0.61163 0.62548 1.00000
Ca2 Ca 0.26619 0.53237 0.03258 1.00000
Ca3 Ca 0.00000 0.00000 0.50000 1.00000
Ca4 Ca 0.73381 0.46763 0.96742 1.00000
Ca5 Ca 0.69418 0.38837 0.37452 1.00000
Cl1 Cl 0.92232 0.84465 0.18509 1.00000
Cl2 Cl 0.08069 0.63593 0.86344 1.00000
Cl3 Cl 0.55524 0.63593 0.86344 1.00000
Cl4 Cl 0.09610 0.72107 0.48714 1.00000
Cl5 Cl 0.62497 0.72107 0.48714 1.00000
Cl6 Cl 0.52054 0.04108 0.82492 1.00000
Cl7 Cl 0.47946 0.95892 0.17508 1.00000
Cl8 Cl 0.90390 0.27893 0.51286 1.00000
Cl9 Cl 0.37503 0.27893 0.51286 1.00000
Cl10 Cl 0.91931 0.36407 0.13656 1.00000
Cl11 Cl 0.44476 0.36407 0.13656 1.00000
Cl12 Cl 0.07768 0.15535 0.81491 1.00000
获取直接链接