Ta2Si(H4Pd)3
Alexandria ALEXAlex-ID: agm006604685 · 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
AB2C3D12_731_spg1
SiPd2 SiH20 TaPd3 TaH2
2025-05-26 17:45:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006604685).
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 agm006604685
data_agm006604685
_cell_length_a 5.27712
_cell_length_b 5.19550
_cell_length_c 7.34443
_cell_angle_alpha 75.22204
_cell_angle_beta 76.32982
_cell_angle_gamma 55.83592
_cell_volume 160.00947
_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
Ta1 Ta 0.19789 0.14383 0.52771 1.00000
Ta2 Ta 0.04045 0.78903 0.37270 1.00000
Si1 Si 0.88820 0.35404 0.89078 1.00000
H1 H 0.62873 0.97957 0.49963 1.00000
H2 H 0.17478 0.39665 0.27801 1.00000
H3 H 0.92052 0.21403 0.36889 1.00000
H4 H 0.47139 0.17056 0.93627 1.00000
H5 H 0.83941 0.26842 0.70314 1.00000
H6 H 0.79283 0.86596 0.18816 1.00000
H7 H 0.34065 0.42045 0.51617 1.00000
H8 H 0.86407 0.55192 0.49968 1.00000
H9 H 0.98933 0.88954 0.61708 1.00000
H10 H 0.37589 0.81524 0.38557 1.00000
H11 H 0.37455 0.70868 0.17018 1.00000
H12 H 0.42358 0.77109 0.71459 1.00000
Pd1 Pd 0.55354 0.27038 0.13192 1.00000
Pd2 Pd 0.23879 0.51613 0.76887 1.00000
Pd3 Pd 0.38540 0.87448 0.93066 1.00000
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