CaSbCl6
Alexandria ALEXAlex-ID: agm005807675 · 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_23_spg12
SbCl5 SbCl3 CaCl2
2023-07-24 17:35:32.627465
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807675).
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 agm005807675
data_agm005807675
_cell_length_a 6.61251
_cell_length_b 7.14120
_cell_length_c 7.14119
_cell_angle_alpha 124.67756
_cell_angle_beta 97.66047
_cell_angle_gamma 97.66047
_cell_volume 265.63727
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.73371 0.58967 0.86982 1.00000
Cl2 Cl 0.73371 0.86982 0.58967 1.00000
Cl3 Cl 0.26629 0.13018 0.41033 1.00000
Cl4 Cl 0.26629 0.41033 0.13018 1.00000
Cl5 Cl 0.73578 0.25868 0.25868 1.00000
Cl6 Cl 0.26422 0.74132 0.74132 1.00000
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