Sn3Te2S
Alexandria ALEXAlex-ID: agm005644595 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4_spg71
SnTe SnS
2023-08-25 04:45:36.872451
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644595).
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 agm005644595
data_agm005644595
_cell_length_a 4.38415
_cell_length_b 6.26659
_cell_length_c 7.61359
_cell_angle_alpha 114.30160
_cell_angle_beta 106.73324
_cell_angle_gamma 90.00000
_cell_volume 180.87623
_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
Sn1 Sn 0.85112 0.35112 0.20225 1.00000
Sn2 Sn 0.14888 0.64888 0.79775 1.00000
Sn3 Sn 0.50000 0.00000 0.50000 1.00000
Te1 Te 0.82658 0.82658 0.15316 1.00000
Te2 Te 0.17342 0.17342 0.84684 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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