LiTmH6Au
Alexandria ALEXAlex-ID: agm098076247 · 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
ABCD6_927_spg1
LiH2Au LiH9 TmH3 H6Au
2025-04-30 09:53:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098076247).
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 agm098076247
data_agm098076247
_cell_length_a 6.20326
_cell_length_b 5.19134
_cell_length_c 6.01690
_cell_angle_alpha 97.13663
_cell_angle_beta 94.75414
_cell_angle_gamma 68.65033
_cell_volume 178.92033
_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 0.75554 0.25660 0.76964 1.00000
Li2 Li 0.65161 0.86828 0.16224 1.00000
Tm1 Tm 0.10962 0.03453 0.34748 1.00000
Tm2 Tm 0.16363 0.46127 0.91364 1.00000
H1 H 0.97169 0.78905 0.13625 1.00000
H2 H 0.81904 0.49325 0.37803 1.00000
H3 H 0.02396 0.26199 0.65409 1.00000
H4 H 0.01086 0.81853 0.69409 1.00000
H5 H 0.38393 0.68709 0.14794 1.00000
H6 H 0.74078 0.14096 0.40884 1.00000
H7 H 0.51081 0.11233 0.88005 1.00000
H8 H 0.78501 0.59494 0.89008 1.00000
H9 H 0.89742 0.79209 0.71623 1.00000
H10 H 0.03503 0.18101 0.02669 1.00000
H11 H 0.91879 0.52870 0.33508 1.00000
H12 H 0.32705 0.22565 0.22027 1.00000
Au1 Au 0.47719 0.81615 0.73532 1.00000
Au2 Au 0.41804 0.43758 0.42121 1.00000
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