Ti(CuCl3)2
Alexandria ALEXAlex-ID: agm005759579 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_848_spg15
Cu3Cl4 TiCl4 Cu
2023-07-06 21:24:52.926835
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759579).
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 agm005759579
data_agm005759579
_cell_length_a 5.88555
_cell_length_b 9.66844
_cell_length_c 9.66844
_cell_angle_alpha 93.99394
_cell_angle_beta 96.22847
_cell_angle_gamma 96.22848
_cell_volume 541.84902
_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
Ti1 Ti 0.25000 0.91336 0.08664 1.00000
Ti2 Ti 0.75000 0.08664 0.91336 1.00000
Cu1 Cu 0.19545 0.39530 0.39450 1.00000
Cu2 Cu 0.30455 0.60550 0.60470 1.00000
Cu3 Cu 0.80455 0.60470 0.60550 1.00000
Cu4 Cu 0.69545 0.39450 0.39530 1.00000
Cl1 Cl 0.44058 0.27406 0.49299 1.00000
Cl2 Cl 0.05942 0.50701 0.72594 1.00000
Cl3 Cl 0.55942 0.72594 0.50701 1.00000
Cl4 Cl 0.94058 0.49299 0.27406 1.00000
Cl5 Cl 0.86281 0.07759 0.70449 1.00000
Cl6 Cl 0.63719 0.29551 0.92241 1.00000
Cl7 Cl 0.13719 0.92241 0.29551 1.00000
Cl8 Cl 0.36281 0.70449 0.07759 1.00000
Cl9 Cl 0.10558 0.15614 0.04935 1.00000
Cl10 Cl 0.39442 0.95065 0.84386 1.00000
Cl11 Cl 0.89442 0.84386 0.95065 1.00000
Cl12 Cl 0.60558 0.04935 0.15614 1.00000
获取直接链接