Li4H8S
Alexandria ALEXAlex-ID: agm098070544 · 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
AB4C8_856_spg1
LiH9 Li2S LiH
2025-06-16 01:16:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098070544).
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 agm098070544
data_agm098070544
_cell_length_a 4.18860
_cell_length_b 6.18248
_cell_length_c 5.88953
_cell_angle_alpha 118.70606
_cell_angle_beta 89.44099
_cell_angle_gamma 91.08286
_cell_volume 133.74626
_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 0.82146 0.92566 0.83411 1.00000
Li2 Li 0.13022 0.93663 0.37719 1.00000
Li3 Li 0.97597 0.45695 0.86002 1.00000
Li4 Li 0.95176 0.43859 0.34727 1.00000
H1 H 0.47530 0.47698 0.80099 1.00000
H2 H 0.99659 0.12324 0.71306 1.00000
H3 H 0.40874 0.78818 0.56227 1.00000
H4 H 0.97769 0.62463 0.68829 1.00000
H5 H 0.31673 0.15268 0.99391 1.00000
H6 H 0.47774 0.49142 0.93689 1.00000
H7 H 0.96028 0.63504 0.20104 1.00000
H8 H 0.54907 0.79376 0.48065 1.00000
S1 S 0.45846 0.15626 0.20431 1.00000
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