HfH3Pd
Alexandria ALEXAlex-ID: agm002215871 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_15_spg11
Hf4H15 HfPd3 H2
2018-07-11 11:47:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002215871).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002215871
data_agm002215871
_cell_length_a 3.50197
_cell_length_b 4.60673
_cell_length_c 5.75013
_cell_angle_alpha 90.00000
_cell_angle_beta 107.54336
_cell_angle_gamma 90.00000
_cell_volume 88.45017
_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
H1 H 0.69898 0.97317 0.39896 1.00000
H2 H 0.30102 0.02683 0.60104 1.00000
H3 H 0.30102 0.47317 0.60104 1.00000
H4 H 0.69898 0.52683 0.39896 1.00000
H5 H 0.05801 0.25000 0.11823 1.00000
H6 H 0.94199 0.75000 0.88177 1.00000
Hf1 Hf 0.85008 0.25000 0.69780 1.00000
Hf2 Hf 0.14992 0.75000 0.30220 1.00000
Pd1 Pd 0.56706 0.25000 0.13696 1.00000
Pd2 Pd 0.43294 0.75000 0.86304 1.00000
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