LiU2Se4S
Alexandria ALEXAlex-ID: agm004771114 · 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
ABC2D4_430_spg12
U2Se3S USeS Li3USe4 USe3
2022-07-17 01:30:00.281626
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004771114).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004771114
data_agm004771114
_cell_length_a 3.83690
_cell_length_b 6.38327
_cell_length_c 8.36614
_cell_angle_alpha 64.50707
_cell_angle_beta 76.74348
_cell_angle_gamma 72.50977
_cell_volume 175.20957
_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 0.00000 0.00000 0.00000 1.00000
U1 U 0.83539 0.63883 0.69039 1.00000
U2 U 0.16461 0.36117 0.30961 1.00000
Se1 Se 0.16744 0.98448 0.68063 1.00000
Se2 Se 0.36922 0.32915 0.93240 1.00000
Se3 Se 0.83256 0.01552 0.31937 1.00000
Se4 Se 0.63078 0.67085 0.06760 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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