AlCdH6Pd
Alexandria ALEXAlex-ID: agm007663983 · 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_124_spg1
AlPd CdH4 H2
2024-02-07 22:17:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007663983).
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
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# CIF generated by HEAS from Alexandria entry agm007663983
data_agm007663983
_cell_length_a 4.53898
_cell_length_b 4.45990
_cell_length_c 4.84479
_cell_angle_alpha 99.00399
_cell_angle_beta 90.42658
_cell_angle_gamma 105.38212
_cell_volume 93.27310
_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 0.10914 0.32937 0.46908 1.00000
Cd1 Cd 0.49539 0.95118 0.03120 1.00000
H1 H 0.16632 0.12507 0.15548 1.00000
H2 H 0.43365 0.31257 0.69306 1.00000
H3 H 0.95717 0.55431 0.78653 1.00000
H4 H 0.94745 0.99385 0.61295 1.00000
H5 H 0.79823 0.39884 0.27854 1.00000
H6 H 0.40673 0.70948 0.38878 1.00000
Pd1 Pd 0.68596 0.62511 0.58429 1.00000
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