K2SnTeS5
Alexandria ALEXAlex-ID: agm005155277 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_210_spg36
KSnS4 K2Sn2S5 K2TeS3 Te
2023-01-19 13:53:08.315281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155277).
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 agm005155277
data_agm005155277
_cell_length_a 3.94738
_cell_length_b 9.76440
_cell_length_c 13.95753
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.66162
_cell_volume 526.87228
_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
K1 K 0.86815 0.73629 0.81410 1.00000
K2 K 0.10551 0.21102 0.66839 1.00000
K3 K 0.13185 0.26371 0.31410 1.00000
K4 K 0.89449 0.78898 0.16839 1.00000
Sn1 Sn 0.56290 0.12580 0.92809 1.00000
Sn2 Sn 0.43710 0.87420 0.42809 1.00000
Te1 Te 0.77720 0.55440 0.53759 1.00000
Te2 Te 0.22280 0.44560 0.03759 1.00000
S1 S 0.34120 0.68239 0.99747 1.00000
S2 S 0.68832 0.37664 0.89553 1.00000
S3 S 0.50029 0.00057 0.78441 1.00000
S4 S 0.27390 0.54780 0.66318 1.00000
S5 S 0.95732 0.91465 0.53521 1.00000
S6 S 0.65880 0.31761 0.49747 1.00000
S7 S 0.31168 0.62336 0.39553 1.00000
S8 S 0.49971 0.99943 0.28441 1.00000
S9 S 0.72610 0.45220 0.16318 1.00000
S10 S 0.04268 0.08535 0.03521 1.00000
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