Li20Si3P3S23Cl
Alexandria ALEXAlex-ID: agm005276554 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D20E23_4_spg6
Li3PS4 Li2SiS3 Li4SiS4 LiCl
2024-10-18 10:57:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276554).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005276554
data_agm005276554
_cell_length_a 8.70237
_cell_length_b 8.91645
_cell_length_c 12.87543
_cell_angle_alpha 89.96576
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 999.05769
_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 0.25175 0.76804 0.33353 1.00000
Li2 Li 0.73995 0.24009 0.21310 1.00000
Li3 Li 0.74405 0.72352 0.83242 1.00000
Li4 Li 0.19686 0.23474 0.73390 1.00000
Li5 Li 0.74825 0.76804 0.33353 1.00000
Li6 Li 0.26005 0.24009 0.21310 1.00000
Li7 Li 0.25595 0.72352 0.83242 1.00000
Li8 Li 0.80314 0.23474 0.73390 1.00000
Li9 Li 0.50000 0.02916 0.94095 1.00000
Li10 Li 0.50000 0.01314 0.45047 1.00000
Li11 Li 0.00000 0.50398 0.56849 1.00000
Li12 Li 0.00000 0.47874 0.04268 1.00000
Li13 Li 0.67969 0.74718 0.08818 1.00000
Li14 Li 0.25113 0.24771 0.97538 1.00000
Li15 Li 0.24244 0.70898 0.58056 1.00000
Li16 Li 0.74843 0.25831 0.48713 1.00000
Li17 Li 0.75756 0.70898 0.58056 1.00000
Li18 Li 0.25157 0.25831 0.48713 1.00000
Li19 Li 0.32031 0.74718 0.08818 1.00000
Li20 Li 0.74887 0.24771 0.97538 1.00000
Si1 Si 0.00000 0.50929 0.80851 1.00000
Si2 Si 0.00000 0.50659 0.33381 1.00000
Si3 Si 0.50000 0.01297 0.18047 1.00000
P1 P 0.50000 0.99610 0.68724 1.00000
P2 P 0.00000 0.00350 0.50162 1.00000
P3 P 0.50000 0.47720 0.00322 1.00000
S1 S 0.80673 0.01353 0.40980 1.00000
S2 S 0.19327 0.01353 0.40980 1.00000
S3 S 0.50000 0.69070 0.93708 1.00000
S4 S 0.50000 0.31411 0.89262 1.00000
S5 S 0.30380 0.46467 0.09285 1.00000
S6 S 0.69620 0.46467 0.09285 1.00000
S7 S 0.00000 0.82956 0.60331 1.00000
S8 S 0.00000 0.20520 0.58620 1.00000
S9 S 0.70400 0.02437 0.08618 1.00000
S10 S 0.29600 0.02437 0.08618 1.00000
S11 S 0.50000 0.81446 0.58656 1.00000
S12 S 0.50000 0.19517 0.60333 1.00000
S13 S 0.20482 0.52404 0.42191 1.00000
S14 S 0.79518 0.52404 0.42191 1.00000
S15 S 0.00000 0.68901 0.91702 1.00000
S16 S 0.00000 0.29163 0.88608 1.00000
S17 S 0.30865 0.98949 0.78048 1.00000
S18 S 0.69135 0.98949 0.78048 1.00000
S19 S 0.50000 0.18239 0.29696 1.00000
S20 S 0.50000 0.78978 0.24428 1.00000
S21 S 0.79735 0.51233 0.71441 1.00000
S22 S 0.20265 0.51233 0.71441 1.00000
S23 S 0.00000 0.33583 0.22355 1.00000
Cl1 Cl 0.00000 0.71748 0.24030 1.00000
