Li(S4Br)2
Alexandria ALEXAlex-ID: agm005963898 · 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
AB2C8_1812_spg12
S8Br LiBr
2023-10-20 19:14:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963898).
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 agm005963898
data_agm005963898
_cell_length_a 8.10007
_cell_length_b 7.92682
_cell_length_c 7.92682
_cell_angle_alpha 45.53187
_cell_angle_beta 119.59774
_cell_angle_gamma 119.59774
_cell_volume 306.71795
_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
S1 S 0.15440 0.18660 0.66735 1.00000
S2 S 0.84560 0.33265 0.81340 1.00000
S3 S 0.96863 0.31312 0.31312 1.00000
S4 S 0.03137 0.68688 0.68688 1.00000
S5 S 0.15440 0.66735 0.18660 1.00000
S6 S 0.84560 0.81340 0.33265 1.00000
S7 S 0.28878 0.54953 0.54953 1.00000
S8 S 0.71122 0.45047 0.45047 1.00000
Br1 Br 0.37955 0.12220 0.12220 1.00000
Br2 Br 0.62045 0.87780 0.87780 1.00000
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