DyTa(H3Pd)2
Alexandria ALEXAlex-ID: agm007724008 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_573_spg15
H4Pd TaH5 DyH3 TaPd3
2024-05-29 07:37:09.000398
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724008).
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 agm007724008
data_agm007724008
_cell_length_a 5.86316
_cell_length_b 5.86316
_cell_length_c 5.71051
_cell_angle_alpha 79.91181
_cell_angle_beta 79.91181
_cell_angle_gamma 99.47193
_cell_volume 186.38463
_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
Dy1 Dy 0.82817 0.17183 0.75000 1.00000
Dy2 Dy 0.17183 0.82817 0.25000 1.00000
Ta1 Ta 0.41175 0.58825 0.75000 1.00000
Ta2 Ta 0.58825 0.41175 0.25000 1.00000
H1 H 0.44415 0.87849 0.87936 1.00000
H2 H 0.12151 0.55585 0.62064 1.00000
H3 H 0.55585 0.12151 0.12064 1.00000
H4 H 0.87849 0.44415 0.37936 1.00000
H5 H 0.19834 0.23774 0.89189 1.00000
H6 H 0.76226 0.80166 0.60811 1.00000
H7 H 0.80166 0.76226 0.10811 1.00000
H8 H 0.23774 0.19834 0.39189 1.00000
H9 H 0.55362 0.35427 0.60013 1.00000
H10 H 0.64573 0.44638 0.89987 1.00000
H11 H 0.44638 0.64573 0.39987 1.00000
H12 H 0.35427 0.55362 0.10013 1.00000
Pd1 Pd 0.06321 0.31623 0.16849 1.00000
Pd2 Pd 0.68377 0.93679 0.33151 1.00000
Pd3 Pd 0.93679 0.68377 0.83151 1.00000
Pd4 Pd 0.31623 0.06321 0.66849 1.00000
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