Li2YS4
Alexandria ALEXAlex-ID: agm096360403 · 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
AB2C4_44_spg2
Li2S LiYS2 LiS13
2025-04-10 21:14:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096360403).
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 agm096360403
data_agm096360403
_cell_length_a 3.80171
_cell_length_b 5.68313
_cell_length_c 7.26382
_cell_angle_alpha 105.42009
_cell_angle_beta 80.58523
_cell_angle_gamma 89.31530
_cell_volume 148.99809
_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 0.12626 0.87188 0.67490 1.00000
Li2 Li 0.63093 0.35464 0.52965 1.00000
Y1 Y 0.01608 0.48512 0.02124 1.00000
S1 S 0.38007 0.64161 0.32090 1.00000
S2 S 0.57131 0.68779 0.82849 1.00000
S3 S 0.19216 0.28915 0.31390 1.00000
S4 S 0.58318 0.16981 0.81093 1.00000
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