AlCu(H3Pd)2
Alexandria ALEXAlex-ID: agm007459709 · 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
ABC2D6_3012_spg2
CuH4 AlPd2 H2
2025-04-29 17:57:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007459709).
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 agm007459709
data_agm007459709
_cell_length_a 4.68081
_cell_length_b 4.79332
_cell_length_c 9.51450
_cell_angle_alpha 84.95987
_cell_angle_beta 106.87684
_cell_angle_gamma 112.83234
_cell_volume 188.19819
_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 0.25467 0.20158 0.32572 1.00000
Al2 Al 0.74534 0.79842 0.67428 1.00000
Cu1 Cu 0.19858 0.64675 0.15172 1.00000
Cu2 Cu 0.80142 0.35325 0.84829 1.00000
H1 H 0.92617 0.75324 0.20345 1.00000
H2 H 0.64532 0.28176 0.31230 1.00000
H3 H 0.07383 0.24677 0.79655 1.00000
H4 H 0.35467 0.71824 0.68769 1.00000
H5 H 0.39692 0.74933 0.01375 1.00000
H6 H 0.90254 0.74750 0.50154 1.00000
H7 H 0.60308 0.25068 0.98625 1.00000
H8 H 0.09746 0.25249 0.49847 1.00000
H9 H 0.36608 0.62622 0.33549 1.00000
H10 H 0.17812 0.29037 0.11266 1.00000
H11 H 0.63391 0.37377 0.66451 1.00000
H12 H 0.82188 0.70962 0.88734 1.00000
Pd1 Pd 0.19559 0.98780 0.90403 1.00000
Pd2 Pd 0.29517 0.02113 0.59632 1.00000
Pd3 Pd 0.80442 0.01221 0.09597 1.00000
Pd4 Pd 0.70484 0.97886 0.40369 1.00000
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