Li4Zn(PS4)2
Alexandria ALEXAlex-ID: agm005288773 · 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
AB2C4D8_130_spg1
LiZnPS4 Li3PS4
2023-05-06 22:07:07.132142
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288773).
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 agm005288773
data_agm005288773
_cell_length_a 5.78848
_cell_length_b 6.24253
_cell_length_c 10.21131
_cell_angle_alpha 79.80848
_cell_angle_beta 73.98516
_cell_angle_gamma 62.50460
_cell_volume 314.07134
_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 0.23098 0.26689 0.24022 1.00000
Li2 Li 0.50122 0.48777 0.51009 1.00000
Li3 Li 0.99426 0.01616 0.99197 1.00000
Li4 Li 0.86784 0.88540 0.35703 1.00000
Zn1 Zn 0.76726 0.73433 0.75922 1.00000
P1 P 0.14307 0.11699 0.62325 1.00000
P2 P 0.61002 0.62910 0.12933 1.00000
S1 S 0.23837 0.91901 0.16760 1.00000
S2 S 0.76758 0.39665 0.68120 1.00000
S3 S 0.31734 0.03649 0.78632 1.00000
S4 S 0.77640 0.56159 0.29664 1.00000
S5 S 0.37992 0.19645 0.45222 1.00000
S6 S 0.88333 0.69524 0.96619 1.00000
S7 S 0.07084 0.83964 0.57875 1.00000
S8 S 0.57655 0.34328 0.08498 1.00000
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