LiH4OsAu
Alexandria ALEXAlex-ID: agm006929323 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_1409_spg74
Li2H8Os Au Os
2024-01-27 14:44:32.106127
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006929323).
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 agm006929323
data_agm006929323
_cell_length_a 5.68681
_cell_length_b 5.68681
_cell_length_c 5.68681
_cell_angle_alpha 119.56651
_cell_angle_beta 90.63394
_cell_angle_gamma 119.70288
_cell_volume 130.75345
_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 0.07851 0.32851 0.75000 1.00000
Li2 Li 0.92149 0.67149 0.25000 1.00000
H1 H 0.45199 0.33205 0.11994 1.00000
H2 H 0.20254 0.73775 0.03521 1.00000
H3 H 0.20254 0.16732 0.46479 1.00000
H4 H 0.71211 0.33205 0.38006 1.00000
H5 H 0.28789 0.66795 0.61994 1.00000
H6 H 0.79746 0.26225 0.96479 1.00000
H7 H 0.79746 0.83268 0.53521 1.00000
H8 H 0.54801 0.66795 0.88006 1.00000
Os1 Os 0.50000 0.00000 0.00000 1.00000
Os2 Os 0.50000 0.50000 0.50000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
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