K2LiS2(O2F)2
Alexandria ALEXAlex-ID: agm005285368 · 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
AB2C2D2E4_51_spg1
K2SO4 KSO3F S8O KF LiF
2024-10-15 20:18:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285368).
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 agm005285368
data_agm005285368
_cell_length_a 4.34141
_cell_length_b 6.16445
_cell_length_c 8.85912
_cell_angle_alpha 106.12486
_cell_angle_beta 106.09136
_cell_angle_gamma 92.74112
_cell_volume 216.83067
_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 0.83762 0.79264 0.38997 1.00000
K2 K 0.32992 0.38403 0.68547 1.00000
Li1 Li 0.50560 0.24438 0.36355 1.00000
S1 S 0.84710 0.23040 0.09915 1.00000
S2 S 0.92265 0.88158 0.83930 1.00000
O1 O 0.12903 0.01048 0.77691 1.00000
O2 O 0.16817 0.36476 0.20413 1.00000
O3 O 0.70390 0.09158 0.18263 1.00000
O4 O 0.07700 0.71082 0.91215 1.00000
F1 F 0.38156 0.03287 0.44971 1.00000
F2 F 0.76411 0.48564 0.53221 1.00000
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