Ta2Ti(HgS3)2
Alexandria ALEXAlex-ID: agm004580405 · 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
AB2C2D6_419_spg12
Ta(TiS3)2 TaHgS2 Hg
2022-06-25 02:37:32.633579
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580405).
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 agm004580405
data_agm004580405
_cell_length_a 5.85368
_cell_length_b 5.85368
_cell_length_c 9.50912
_cell_angle_alpha 96.32798
_cell_angle_beta 96.32798
_cell_angle_gamma 119.99705
_cell_volume 275.24898
_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
Ta1 Ta 0.33330 0.66670 0.50000 1.00000
Ta2 Ta 0.66670 0.33330 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.83170 0.16830 0.00000 1.00000
Hg2 Hg 0.16830 0.83170 0.00000 1.00000
S1 S 0.72792 0.72792 0.66226 1.00000
S2 S 0.05771 0.38911 0.66249 1.00000
S3 S 0.27208 0.27208 0.33774 1.00000
S4 S 0.38911 0.05771 0.66249 1.00000
S5 S 0.94229 0.61089 0.33751 1.00000
S6 S 0.61089 0.94229 0.33751 1.00000
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