Li4Pd2Au5
Alexandria ALEXAlex-ID: agm005672841 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_402_spg12
LiPdAu LiPdAu2 LiAu
2023-06-22 01:06:35.984248
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672841).
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 agm005672841
data_agm005672841
_cell_length_a 4.04256
_cell_length_b 9.90522
_cell_length_c 4.95773
_cell_angle_alpha 77.02918
_cell_angle_beta 114.06063
_cell_angle_gamma 90.00000
_cell_volume 175.70940
_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 0.31065 0.28106 0.62130 1.00000
Li2 Li 0.95073 0.82006 0.90147 1.00000
Li3 Li 0.68935 0.71894 0.37870 1.00000
Li4 Li 0.04927 0.17994 0.09853 1.00000
Pd1 Pd 0.58782 0.36416 0.17565 1.00000
Pd2 Pd 0.41218 0.63584 0.82435 1.00000
Au1 Au 0.86541 0.44552 0.73083 1.00000
Au2 Au 0.13459 0.55448 0.26917 1.00000
Au3 Au 0.77433 0.10143 0.54866 1.00000
Au4 Au 0.50000 0.00000 0.00000 1.00000
Au5 Au 0.22567 0.89857 0.45134 1.00000
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