Ti6S2O
Alexandria ALEXAlex-ID: agm005774084 · 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
AB2C6_294_spg12
Ti2O Ti2S
2023-07-09 03:16:35.038416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774084).
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 agm005774084
data_agm005774084
_cell_length_a 3.23928
_cell_length_b 5.31069
_cell_length_c 7.53359
_cell_angle_alpha 91.78498
_cell_angle_beta 90.00000
_cell_angle_gamma 107.75677
_cell_volume 123.35869
_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 0.86172 0.72344 0.44806 1.00000
Ti2 Ti 0.13828 0.27656 0.55194 1.00000
Ti3 Ti 0.85584 0.71168 0.06425 1.00000
Ti4 Ti 0.14416 0.28832 0.93575 1.00000
Ti5 Ti 0.55496 0.10993 0.23534 1.00000
Ti6 Ti 0.44504 0.89007 0.76466 1.00000
S1 S 0.24194 0.48387 0.25087 1.00000
S2 S 0.75806 0.51613 0.74913 1.00000
O1 O 0.50000 0.00000 0.50000 1.00000
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