Li2AcInS4
Alexandria ALEXAlex-ID: agm004779232 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_368_spg23
LiAcS2 LiInS2
2022-07-16 21:07:35.803681
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004779232).
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 agm004779232
data_agm004779232
_cell_length_a 6.76776
_cell_length_b 6.17840
_cell_length_c 6.17840
_cell_angle_alpha 66.41479
_cell_angle_beta 56.78927
_cell_angle_gamma 56.78927
_cell_volume 178.98188
_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 0.24984 0.25017 0.25014 1.00000
Li2 Li 0.75016 0.74986 0.74983 1.00000
Ac1 Ac 0.00000 0.99999 0.00001 1.00000
In1 In 0.50000 0.49999 0.50001 1.00000
S1 S 0.46855 0.10635 0.53155 1.00000
S2 S 0.10645 0.89364 0.46846 1.00000
S3 S 0.89355 0.53154 0.10636 1.00000
S4 S 0.53145 0.46845 0.89365 1.00000
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