TiS2
Alexandria ALEXAlex-ID: agm005256641 · 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
AB2_3397_spg2
TiS2
2023-05-06 09:38:59.505307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256641).
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 agm005256641
data_agm005256641
_cell_length_a 5.57078
_cell_length_b 5.93212
_cell_length_c 9.16140
_cell_angle_alpha 110.38615
_cell_angle_beta 92.15333
_cell_angle_gamma 79.54718
_cell_volume 278.97249
_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 0.52281 0.96800 0.64645 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Ti3 Ti 0.47719 0.03200 0.35355 1.00000
Ti4 Ti 0.00000 0.50000 0.50000 1.00000
S1 S 0.85053 0.76034 0.75473 1.00000
S2 S 0.63315 0.64342 0.39343 1.00000
S3 S 0.28632 0.10685 0.87255 1.00000
S4 S 0.16176 0.86180 0.46749 1.00000
S5 S 0.83824 0.13820 0.53251 1.00000
S6 S 0.71368 0.89315 0.12745 1.00000
S7 S 0.36685 0.35658 0.60657 1.00000
S8 S 0.14947 0.23966 0.24527 1.00000
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