Ti2S2Cl
Alexandria ALEXAlex-ID: agm003404635 · 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
AB2C2_1859_spg12
Ti3S4 TiCl3 TiS
2022-02-12 00:55:26.209332
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003404635).
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 agm003404635
data_agm003404635
_cell_length_a 4.78436
_cell_length_b 6.19264
_cell_length_c 7.07900
_cell_angle_alpha 108.76049
_cell_angle_beta 90.00000
_cell_angle_gamma 112.72410
_cell_volume 181.31380
_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 0.14426 0.28852 0.57187 1.00000
Ti2 Ti 0.85574 0.71148 0.42813 1.00000
Ti3 Ti 0.49679 0.99358 0.29037 1.00000
Ti4 Ti 0.50321 0.00642 0.70963 1.00000
S1 S 0.68152 0.36304 0.59365 1.00000
S2 S 0.31848 0.63696 0.40635 1.00000
S3 S 0.00772 0.01545 0.76347 1.00000
S4 S 0.99228 0.98455 0.23653 1.00000
Cl1 Cl 0.34678 0.69356 0.90043 1.00000
Cl2 Cl 0.65322 0.30644 0.09957 1.00000
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