LiTm(H3Au)2
Alexandria ALEXAlex-ID: agm007463545 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
LiH2Au LiAu3 TmH3 H6Au
2024-02-09 14:27:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463545).
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 agm007463545
data_agm007463545
_cell_length_a 6.33994
_cell_length_b 6.33994
_cell_length_c 5.56905
_cell_angle_alpha 79.50879
_cell_angle_beta 79.50879
_cell_angle_gamma 87.70009
_cell_volume 216.41989
_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 0.58523 0.41477 0.75000 1.00000
Li2 Li 0.41477 0.58523 0.25000 1.00000
Tm1 Tm 0.14387 0.85613 0.75000 1.00000
Tm2 Tm 0.85613 0.14387 0.25000 1.00000
H1 H 0.66106 0.16044 0.61793 1.00000
H2 H 0.83956 0.33894 0.88207 1.00000
H3 H 0.33894 0.83956 0.38207 1.00000
H4 H 0.16044 0.66106 0.11793 1.00000
H5 H 0.89782 0.84274 0.50634 1.00000
H6 H 0.15726 0.10218 0.99366 1.00000
H7 H 0.10218 0.15726 0.49366 1.00000
H8 H 0.84274 0.89782 0.00634 1.00000
H9 H 0.47424 0.68029 0.88965 1.00000
H10 H 0.31971 0.52576 0.61035 1.00000
H11 H 0.52576 0.31971 0.11035 1.00000
H12 H 0.68029 0.47424 0.38965 1.00000
Au1 Au 0.90762 0.60955 0.27075 1.00000
Au2 Au 0.39045 0.09238 0.22925 1.00000
Au3 Au 0.09238 0.39045 0.72925 1.00000
Au4 Au 0.60955 0.90762 0.77075 1.00000
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