Li3FeS3
Alexandria ALEXAlex-ID: agm005247381 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_60_spg12
FeS Li2S FeS2
2023-05-06 16:03:20.008252
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247381).
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 agm005247381
data_agm005247381
_cell_length_a 6.67917
_cell_length_b 6.67917
_cell_length_c 6.31822
_cell_angle_alpha 84.24878
_cell_angle_beta 84.24878
_cell_angle_gamma 116.36367
_cell_volume 247.94458
_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 0.43018 0.43018 0.32070 1.00000
Li2 Li 0.82328 0.17672 0.50000 1.00000
Li3 Li 0.17672 0.82328 0.50000 1.00000
Li4 Li 0.24209 0.75791 0.00000 1.00000
Li5 Li 0.75791 0.24209 0.00000 1.00000
Li6 Li 0.56982 0.56982 0.67930 1.00000
Fe1 Fe 0.17148 0.17148 0.86686 1.00000
Fe2 Fe 0.82852 0.82852 0.13314 1.00000
S1 S 0.11995 0.11995 0.23208 1.00000
S2 S 0.16209 0.48650 0.74185 1.00000
S3 S 0.48650 0.16209 0.74185 1.00000
S4 S 0.83791 0.51350 0.25815 1.00000
S5 S 0.51350 0.83791 0.25815 1.00000
S6 S 0.88005 0.88005 0.76792 1.00000
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