TlTe5S3
Alexandria ALEXAlex-ID: agm072430366 · 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
AB3C5_1409_spg8
Tl2TeS3 Te TlS11
2024-09-24 23:00:46.546488
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072430366).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072430366
data_agm072430366
_cell_length_a 6.39348
_cell_length_b 7.83606
_cell_length_c 8.01380
_cell_angle_alpha 119.73554
_cell_angle_beta 81.28540
_cell_angle_gamma 109.94698
_cell_volume 327.63124
_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 0.97005 0.84147 0.99804 1.00000
Te1 Te 0.49015 0.25578 0.99292 1.00000
Te2 Te 0.64963 0.63071 0.30713 1.00000
Te3 Te 0.35678 0.39205 0.74896 1.00000
Te4 Te 0.81910 0.31653 0.66253 1.00000
Te5 Te 0.14185 0.62261 0.33154 1.00000
S1 S 0.44710 0.74352 0.96179 1.00000
S2 S 0.99362 0.30067 0.35921 1.00000
S3 S 0.13173 0.89666 0.63788 1.00000
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