Te4S8Cl
Alexandria ALEXAlex-ID: agm098136456 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1223_spg38
TeS7Cl2 Te TeS2
2025-06-22 15:34:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098136456).
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 agm098136456
data_agm098136456
_cell_length_a 6.07862
_cell_length_b 8.88901
_cell_length_c 8.83825
_cell_angle_alpha 74.26648
_cell_angle_beta 88.80414
_cell_angle_gamma 82.95236
_cell_volume 456.15223
_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
Te1 Te 0.11935 0.12218 0.94408 1.00000
Te2 Te 0.87901 0.55067 0.85108 1.00000
Te3 Te 0.09256 0.53050 0.53118 1.00000
Te4 Te 0.07518 0.02864 0.59214 1.00000
S1 S 0.09369 0.17187 0.30466 1.00000
S2 S 0.27318 0.51810 0.25991 1.00000
S3 S 0.59573 0.77188 0.48657 1.00000
S4 S 0.28986 0.20749 0.68165 1.00000
S5 S 0.91236 0.81121 0.41678 1.00000
S6 S 0.36960 0.28580 0.29805 1.00000
S7 S 0.74046 0.30722 0.87286 1.00000
S8 S 0.58963 0.76634 0.72103 1.00000
Cl1 Cl 0.46939 0.92809 0.04002 1.00000
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