ZrH6Pd
Alexandria ALEXAlex-ID: agm076131476 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_2220_spg44
ZrH3Pd H4Pd Zr4H15
2025-06-26 23:51:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076131476).
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 agm076131476
data_agm076131476
_cell_length_a 4.45548
_cell_length_b 5.07170
_cell_length_c 4.71834
_cell_angle_alpha 54.00179
_cell_angle_beta 59.31918
_cell_angle_gamma 58.93502
_cell_volume 70.51608
_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
Zr1 Zr 0.01134 0.98863 0.88645 1.00000
H1 H 0.21749 0.33752 0.74931 1.00000
H2 H 0.86468 0.55860 0.31732 1.00000
H3 H 0.44242 0.13424 0.73970 1.00000
H4 H 0.08036 0.95424 0.35402 1.00000
H5 H 0.47922 0.48630 0.95530 1.00000
H6 H 0.87429 0.57058 0.09275 1.00000
Pd1 Pd 0.78020 0.71989 0.65515 1.00000
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