LiDy(H2Au)4
Alexandria ALEXAlex-ID: agm007042437 · 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
ABC4D8_910_spg119
LiAu3 DyAu4 DyH3 H6Au
2025-06-11 22:20:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007042437).
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 agm007042437
data_agm007042437
_cell_length_a 5.92952
_cell_length_b 7.08281
_cell_length_c 6.24204
_cell_angle_alpha 53.80475
_cell_angle_beta 62.43573
_cell_angle_gamma 56.45029
_cell_volume 172.65159
_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 0.75715 0.51538 0.25616 1.00000
Dy1 Dy 0.05987 0.95292 0.96187 1.00000
H1 H 0.36241 0.68487 0.22298 1.00000
H2 H 0.93143 0.18257 0.18595 1.00000
H3 H 0.64308 0.90155 0.15496 1.00000
H4 H 0.49907 0.79017 0.79450 1.00000
H5 H 0.71176 0.34631 0.86567 1.00000
H6 H 0.95178 0.77048 0.84062 1.00000
H7 H 0.22317 0.27535 0.79751 1.00000
H8 H 0.14266 0.50123 0.18109 1.00000
Au1 Au 0.49064 0.32404 0.80066 1.00000
Au2 Au 0.55627 0.85131 0.47624 1.00000
Au3 Au 0.22631 0.43151 0.45042 1.00000
Au4 Au 0.94441 0.97230 0.51140 1.00000
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