Ag4H5Pd3
Alexandria ALEXAlex-ID: agm005693143 · 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
A3B4C5_148_spg2
AgHPd H4Pd Ag
2023-06-29 12:53:31.882579
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693143).
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 agm005693143
data_agm005693143
_cell_length_a 4.37859
_cell_length_b 7.63714
_cell_length_c 6.86239
_cell_angle_alpha 139.78296
_cell_angle_beta 92.16442
_cell_angle_gamma 105.48434
_cell_volume 131.58663
_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
Ag1 Ag 0.93574 0.86319 0.06909 1.00000
Ag2 Ag 0.65146 0.29536 0.36502 1.00000
Ag3 Ag 0.34854 0.70464 0.63498 1.00000
Ag4 Ag 0.06426 0.13681 0.93091 1.00000
H1 H 0.64114 0.40546 0.80505 1.00000
H2 H 0.00000 0.00000 0.50000 1.00000
H3 H 0.39814 0.82930 0.09887 1.00000
H4 H 0.60186 0.17070 0.90113 1.00000
H5 H 0.35886 0.59454 0.19495 1.00000
Pd1 Pd 0.77678 0.57303 0.21615 1.00000
Pd2 Pd 0.50000 0.00000 0.50000 1.00000
Pd3 Pd 0.22322 0.42697 0.78385 1.00000
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