YH7(PdAu)2
Alexandria ALEXAlex-ID: agm006436070 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_173_spg44
H6Au YAu4 YH3 YH4Pd3
2025-05-27 21:26:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006436070).
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 agm006436070
data_agm006436070
_cell_length_a 3.70345
_cell_length_b 5.75492
_cell_length_c 6.65017
_cell_angle_alpha 107.98265
_cell_angle_beta 106.15504
_cell_angle_gamma 90.00653
_cell_volume 128.91305
_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
Y1 Y 0.99896 0.16805 0.99811 1.00000
H1 H 0.41683 0.79280 0.82984 1.00000
H2 H 0.80596 0.90721 0.61271 1.00000
H3 H 0.15192 0.59378 0.30549 1.00000
H4 H 0.55923 0.01307 0.11854 1.00000
H5 H 0.19321 0.10846 0.38573 1.00000
H6 H 0.85216 0.40328 0.70303 1.00000
H7 H 0.50398 0.44862 0.01087 1.00000
Pd1 Pd 0.30521 0.89647 0.61099 1.00000
Pd2 Pd 0.69804 0.13769 0.39592 1.00000
Au1 Au 0.36336 0.43742 0.72484 1.00000
Au2 Au 0.65114 0.59283 0.30393 1.00000
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