Li2H5Se2
Alexandria ALEXAlex-ID: agm007310109 · 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
A2B2C5_1605_spg1
LiH7Se2 H2 Li2Se
2024-02-09 14:49:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007310109).
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 agm007310109
data_agm007310109
_cell_length_a 4.01702
_cell_length_b 9.02269
_cell_length_c 7.87550
_cell_angle_alpha 111.04966
_cell_angle_beta 75.95984
_cell_angle_gamma 94.38050
_cell_volume 258.41814
_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 0.25399 0.99577 0.20087 1.00000
Li2 Li 0.48126 0.88162 0.70523 1.00000
Li3 Li 0.71042 0.70195 0.19411 1.00000
Li4 Li 0.85970 0.37607 0.76516 1.00000
H1 H 0.21336 0.39974 0.09123 1.00000
H2 H 0.50997 0.64798 0.69339 1.00000
H3 H 0.54165 0.51983 0.30965 1.00000
H4 H 0.39349 0.63282 0.62668 1.00000
H5 H 0.72663 0.24018 0.38107 1.00000
H6 H 0.85878 0.74115 0.90758 1.00000
H7 H 0.72508 0.53185 0.32068 1.00000
H8 H 0.50059 0.14853 0.80043 1.00000
H9 H 0.10704 0.02237 0.48753 1.00000
H10 H 0.62728 0.11517 0.70638 1.00000
Se1 Se 0.84981 0.91787 0.97638 1.00000
Se2 Se 0.28102 0.50022 0.97195 1.00000
Se3 Se 0.07611 0.28189 0.41598 1.00000
Se4 Se 0.11181 0.84497 0.44570 1.00000
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