Tl2S6Cl
Alexandria ALEXAlex-ID: agm005754075 · 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_3236_spg2
TlS11 Tl2S5 TlCl
2023-07-09 17:10:00.469246
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754075).
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 agm005754075
data_agm005754075
_cell_length_a 4.53307
_cell_length_b 8.36380
_cell_length_c 9.28665
_cell_angle_alpha 88.96722
_cell_angle_beta 62.50092
_cell_angle_gamma 81.13257
_cell_volume 308.01038
_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
Tl1 Tl 0.50967 0.75892 0.05201 1.00000
Tl2 Tl 0.49033 0.24108 0.94799 1.00000
S1 S 0.91037 0.53089 0.31175 1.00000
S2 S 0.08963 0.46911 0.68825 1.00000
S3 S 0.78176 0.67521 0.68863 1.00000
S4 S 0.98731 0.28043 0.59349 1.00000
S5 S 0.01269 0.71957 0.40651 1.00000
S6 S 0.21824 0.32479 0.31137 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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