LiDy(H3Pd)2
Alexandria ALEXAlex-ID: agm007454793 · 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_120_spg15
Dy(HPd)4 LiH2Pd LiH3Pd DyH3
2025-05-27 02:54:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007454793).
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 agm007454793
data_agm007454793
_cell_length_a 6.48149
_cell_length_b 6.48149
_cell_length_c 4.76070
_cell_angle_alpha 79.44697
_cell_angle_beta 100.55303
_cell_angle_gamma 90.34108
_cell_volume 193.20842
_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
Li1 Li 0.54882 0.54882 0.75000 1.00000
Li2 Li 0.45118 0.45118 0.25000 1.00000
Dy1 Dy 0.17916 0.17916 0.75000 1.00000
Dy2 Dy 0.82084 0.82084 0.25000 1.00000
H1 H 0.50120 0.92450 0.72781 1.00000
H2 H 0.92450 0.50120 0.77219 1.00000
H3 H 0.49880 0.07550 0.27219 1.00000
H4 H 0.07550 0.49880 0.22781 1.00000
H5 H 0.85668 0.11565 0.92288 1.00000
H6 H 0.11565 0.85668 0.57712 1.00000
H7 H 0.14332 0.88435 0.07712 1.00000
H8 H 0.88435 0.14332 0.42288 1.00000
H9 H 0.45783 0.31510 0.61316 1.00000
H10 H 0.31510 0.45783 0.88684 1.00000
H11 H 0.54217 0.68490 0.38684 1.00000
H12 H 0.68490 0.54217 0.11316 1.00000
Pd1 Pd 0.87051 0.33943 0.10373 1.00000
Pd2 Pd 0.33943 0.87051 0.39627 1.00000
Pd3 Pd 0.12949 0.66057 0.89627 1.00000
Pd4 Pd 0.66057 0.12949 0.60373 1.00000
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