AlCuH3Pd
Alexandria ALEXAlex-ID: agm006987301 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_1026_spg2
AlPd CuH4 Cu
2024-01-27 12:32:24.149447
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006987301).
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 agm006987301
data_agm006987301
_cell_length_a 3.18703
_cell_length_b 5.25686
_cell_length_c 7.92863
_cell_angle_alpha 96.09111
_cell_angle_beta 77.49604
_cell_angle_gamma 104.96973
_cell_volume 125.10498
_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
Al1 Al 0.07834 0.40518 0.83574 1.00000
Al2 Al 0.92166 0.59482 0.16426 1.00000
Cu1 Cu 0.25341 0.34971 0.39568 1.00000
Cu2 Cu 0.74659 0.65029 0.60432 1.00000
H1 H 0.60341 0.07691 0.85881 1.00000
H2 H 0.39659 0.92309 0.14119 1.00000
H3 H 0.33588 0.79399 0.57308 1.00000
H4 H 0.66412 0.20601 0.42692 1.00000
H5 H 0.91333 0.67178 0.95208 1.00000
H6 H 0.08667 0.32822 0.04792 1.00000
Pd1 Pd 0.57235 0.13603 0.66050 1.00000
Pd2 Pd 0.42765 0.86397 0.33950 1.00000
获取直接链接