Ti(S3Cl)2
Alexandria ALEXAlex-ID: agm005690508 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3339_spg2
S8Cl TiS11 TiCl4
2023-07-13 01:33:32.628108
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690508).
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 agm005690508
data_agm005690508
_cell_length_a 6.17801
_cell_length_b 7.77474
_cell_length_c 7.42105
_cell_angle_alpha 50.15884
_cell_angle_beta 61.60925
_cell_angle_gamma 62.02155
_cell_volume 233.52283
_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 0.00000 0.00000 0.00000 1.00000
S1 S 0.93488 0.28937 0.54146 1.00000
S2 S 0.24621 0.26772 0.56958 1.00000
S3 S 0.06512 0.71063 0.45854 1.00000
S4 S 0.55270 0.13273 0.94186 1.00000
S5 S 0.75379 0.73228 0.43042 1.00000
S6 S 0.44730 0.86727 0.05814 1.00000
Cl1 Cl 0.15255 0.70710 0.93941 1.00000
Cl2 Cl 0.84745 0.29290 0.06059 1.00000
获取直接链接