K2Li(SnSe2)2
Alexandria ALEXAlex-ID: agm004559092 · 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
AB2C2D4_211_spg12
K4(SnSe2)3 Li2Se SnSe
2022-06-19 16:07:18.119035
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004559092).
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 agm004559092
data_agm004559092
_cell_length_a 3.94313
_cell_length_b 8.90480
_cell_length_c 8.51555
_cell_angle_alpha 116.89953
_cell_angle_beta 90.00000
_cell_angle_gamma 102.79154
_cell_volume 258.30426
_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 0.88900 0.77800 0.45730 1.00000
K2 K 0.11100 0.22200 0.54270 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.31188 0.62375 0.95778 1.00000
Sn2 Sn 0.68812 0.37625 0.04222 1.00000
Se1 Se 0.80778 0.61556 0.73611 1.00000
Se2 Se 0.19222 0.38444 0.26389 1.00000
Se3 Se 0.46704 0.93408 0.20956 1.00000
Se4 Se 0.53296 0.06592 0.79044 1.00000
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