La2Pd3Au
Alexandria ALEXAlex-ID: agm005697381 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_662_spg62
LaPdAu LaPd3 La3Pd5
2023-08-24 05:18:11.876372
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697381).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005697381
data_agm005697381
_cell_length_a 4.03557
_cell_length_b 7.45962
_cell_length_c 17.79177
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 535.59935
_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
La1 La 0.25000 0.66606 0.57030 1.00000
La2 La 0.75000 0.83394 0.07030 1.00000
La3 La 0.25000 0.16606 0.92970 1.00000
La4 La 0.75000 0.33394 0.42970 1.00000
La5 La 0.25000 0.59827 0.79543 1.00000
La6 La 0.75000 0.90173 0.29543 1.00000
La7 La 0.25000 0.09827 0.70457 1.00000
La8 La 0.75000 0.40173 0.20457 1.00000
Pd1 Pd 0.25000 0.77175 0.94798 1.00000
Pd2 Pd 0.75000 0.72825 0.44798 1.00000
Pd3 Pd 0.25000 0.27175 0.55202 1.00000
Pd4 Pd 0.75000 0.22825 0.05202 1.00000
Pd5 Pd 0.25000 0.09380 0.15255 1.00000
Pd6 Pd 0.75000 0.40620 0.65255 1.00000
Pd7 Pd 0.25000 0.59380 0.34745 1.00000
Pd8 Pd 0.75000 0.90620 0.84745 1.00000
Pd9 Pd 0.25000 0.71844 0.19417 1.00000
Pd10 Pd 0.75000 0.78156 0.69417 1.00000
Pd11 Pd 0.25000 0.21844 0.30583 1.00000
Pd12 Pd 0.75000 0.28156 0.80583 1.00000
Au1 Au 0.25000 0.99230 0.43534 1.00000
Au2 Au 0.75000 0.50770 0.93534 1.00000
Au3 Au 0.25000 0.49230 0.06466 1.00000
Au4 Au 0.75000 0.00770 0.56466 1.00000
