Ce3CCl3
Alexandria ALEXAlex-ID: agm003545207 · 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
AB3C3_326_spg12
Ce2Cl5 Ce4C2Cl5 Ce
2022-03-23 10:08:31.286250
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545207).
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 agm003545207
data_agm003545207
_cell_length_a 7.52889
_cell_length_b 7.52889
_cell_length_c 6.71561
_cell_angle_alpha 96.04861
_cell_angle_beta 96.04861
_cell_angle_gamma 111.66474
_cell_volume 347.49586
_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
Ce1 Ce 0.89487 0.89487 0.20293 1.00000
Ce2 Ce 0.86027 0.55504 0.71676 1.00000
Ce3 Ce 0.55504 0.86027 0.71676 1.00000
Ce4 Ce 0.13973 0.44496 0.28324 1.00000
Ce5 Ce 0.44496 0.13973 0.28324 1.00000
Ce6 Ce 0.10513 0.10513 0.79707 1.00000
C1 C 0.83552 0.83552 0.85000 1.00000
C2 C 0.16448 0.16448 0.15000 1.00000
Cl1 Cl 0.58436 0.58436 0.32194 1.00000
Cl2 Cl 0.16866 0.83134 0.50000 1.00000
Cl3 Cl 0.83134 0.16866 0.50000 1.00000
Cl4 Cl 0.25714 0.74286 0.00000 1.00000
Cl5 Cl 0.74286 0.25714 0.00000 1.00000
Cl6 Cl 0.41564 0.41564 0.67806 1.00000
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