LiZnAsS4
Alexandria ALEXAlex-ID: agm002158908 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_27_spg82
AsS2 Li3AsS4 AsS11 ZnS
2018-05-29 18:06:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002158908).
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 agm002158908
data_agm002158908
_cell_length_a 5.85462
_cell_length_b 5.85515
_cell_length_c 6.27149
_cell_angle_alpha 117.82289
_cell_angle_beta 117.82105
_cell_angle_gamma 89.99630
_cell_volume 161.50509
_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
S1 S 0.90975 0.39445 0.26071 1.00000
S2 S 0.60568 0.64907 0.73935 1.00000
S3 S 0.13378 0.09026 0.73941 1.00000
S4 S 0.35089 0.86623 0.26058 1.00000
As1 As 0.25003 0.74999 0.50000 1.00000
Zn1 Zn 0.99995 0.00005 0.00005 1.00000
Li1 Li 0.49992 0.49995 0.99990 1.00000
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