Tl2(InS2)3
Alexandria ALEXAlex-ID: agm005602995 · 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
A2B3C6_239_spg12
TlInS2 Tl3In7S12 TlS11
2023-06-12 23:58:09.953712
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602995).
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 agm005602995
data_agm005602995
_cell_length_a 6.71245
_cell_length_b 6.71706
_cell_length_c 7.44315
_cell_angle_alpha 81.04814
_cell_angle_beta 71.85503
_cell_angle_gamma 60.02267
_cell_volume 276.24525
_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 0.16553 0.66893 0.50000 1.00000
Tl2 Tl 0.83447 0.33107 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.32932 0.34137 0.00000 1.00000
In3 In 0.67068 0.65863 1.00000 1.00000
S1 S 0.40474 0.66609 0.79192 1.00000
S2 S 0.73624 1.00000 0.80052 1.00000
S3 S 0.07083 0.33391 0.79192 1.00000
S4 S 0.26376 0.00000 0.19948 1.00000
S5 S 0.59526 0.33391 0.20808 1.00000
S6 S 0.92917 0.66609 0.20808 1.00000
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