Li3(SnS2)2
Alexandria ALEXAlex-ID: agm005657664 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1115_spg15
Li4SnS4 SnS Li2S
2023-06-27 09:56:37.928047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657664).
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 agm005657664
data_agm005657664
_cell_length_a 6.90330
_cell_length_b 7.69554
_cell_length_c 7.69554
_cell_angle_alpha 92.70792
_cell_angle_beta 97.98440
_cell_angle_gamma 97.98440
_cell_volume 400.01118
_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
Li1 Li 0.91481 0.16525 0.05613 1.00000
Li2 Li 0.58519 0.94387 0.83475 1.00000
Li3 Li 0.08519 0.83475 0.94387 1.00000
Li4 Li 0.41481 0.05613 0.16525 1.00000
Li5 Li 0.75000 0.29048 0.70952 1.00000
Li6 Li 0.25000 0.70952 0.29048 1.00000
Sn1 Sn 0.68582 0.47260 0.22051 1.00000
Sn2 Sn 0.81418 0.77949 0.52740 1.00000
Sn3 Sn 0.31418 0.52740 0.77949 1.00000
Sn4 Sn 0.18582 0.22051 0.47260 1.00000
S1 S 0.56222 0.24974 0.95730 1.00000
S2 S 0.93778 0.04270 0.75026 1.00000
S3 S 0.43778 0.75026 0.04270 1.00000
S4 S 0.06222 0.95730 0.24974 1.00000
S5 S 0.05358 0.42465 0.24243 1.00000
S6 S 0.44642 0.75757 0.57535 1.00000
S7 S 0.94642 0.57535 0.75757 1.00000
S8 S 0.55358 0.24243 0.42465 1.00000
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