Li2GaH8S
Alexandria ALEXAlex-ID: agm007259207 · 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
ABC2D8_2284_spg1
GaH9 GaH6 Li2S
2024-10-25 04:52:59.818198
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007259207).
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 agm007259207
data_agm007259207
_cell_length_a 3.64610
_cell_length_b 5.58089
_cell_length_c 7.24925
_cell_angle_alpha 82.68358
_cell_angle_beta 71.63221
_cell_angle_gamma 84.06270
_cell_volume 138.54166
_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 0.02595 0.39313 0.74407 1.00000
Li2 Li 0.76610 0.72451 0.06447 1.00000
Ga1 Ga 0.97606 0.14997 0.14541 1.00000
H1 H 0.73959 0.39238 0.23059 1.00000
H2 H 0.00038 0.07740 0.62404 1.00000
H3 H 0.92600 0.12553 0.93301 1.00000
H4 H 0.46962 0.82168 0.71113 1.00000
H5 H 0.24152 0.53938 0.43202 1.00000
H6 H 0.77141 0.91341 0.27430 1.00000
H7 H 0.10311 0.12630 0.51930 1.00000
H8 H 0.05231 0.61077 0.47726 1.00000
S1 S 0.42795 0.62550 0.84445 1.00000
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