TlSeS4
Alexandria ALEXAlex-ID: agm005752233 · 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
ABC4_3626_spg2
Tl2S5 Tl2Se5 SeS7
2023-07-31 17:13:45.217435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752233).
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 agm005752233
data_agm005752233
_cell_length_a 10.89297
_cell_length_b 12.57305
_cell_length_c 10.07987
_cell_angle_alpha 40.74925
_cell_angle_beta 135.54770
_cell_angle_gamma 155.63270
_cell_volume 370.34509
_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 0.04485 0.64688 0.18107 1.00000
Tl2 Tl 0.95515 0.35312 0.81893 1.00000
Se1 Se 0.07802 0.05054 0.33900 1.00000
Se2 Se 0.92198 0.94946 0.66100 1.00000
S1 S 0.43956 0.38098 0.68243 1.00000
S2 S 0.36759 0.11597 0.19790 1.00000
S3 S 0.71477 0.99935 0.56514 1.00000
S4 S 0.35296 0.67351 0.10819 1.00000
S5 S 0.64704 0.32649 0.89181 1.00000
S6 S 0.28523 0.00065 0.43486 1.00000
S7 S 0.63241 0.88403 0.80210 1.00000
S8 S 0.56044 0.61902 0.31757 1.00000
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