KLi2SCl
Alexandria ALEXAlex-ID: agm005010464 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1753_spg11
KCl Li2S
2022-07-04 11:29:15.885152
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010464).
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 agm005010464
data_agm005010464
_cell_length_a 4.23226
_cell_length_b 7.21498
_cell_length_c 8.27996
_cell_angle_alpha 108.73797
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 239.43343
_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
K1 K 0.25000 0.05302 0.80124 1.00000
K2 K 0.75000 0.94698 0.19876 1.00000
Li1 Li 0.75000 0.48628 0.35715 1.00000
Li2 Li 0.25000 0.51372 0.64285 1.00000
Li3 Li 0.75000 0.52225 0.89651 1.00000
Li4 Li 0.25000 0.47775 0.10349 1.00000
S1 S 0.25000 0.69274 0.93199 1.00000
S2 S 0.75000 0.30726 0.06801 1.00000
Cl1 Cl 0.25000 0.68209 0.43095 1.00000
Cl2 Cl 0.75000 0.31791 0.56905 1.00000
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