FeHPd3
Alexandria ALEXAlex-ID: agm005752698 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2541_spg12
HPd FePd2
2023-07-04 03:54:56.099894
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752698).
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 agm005752698
data_agm005752698
_cell_length_a 3.84951
_cell_length_b 5.71487
_cell_length_c 5.71482
_cell_angle_alpha 88.38402
_cell_angle_beta 89.63399
_cell_angle_gamma 89.63425
_cell_volume 125.66804
_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
Fe1 Fe 0.32869 0.56021 0.81598 1.00000
Fe2 Fe 0.84668 0.82602 0.08181 1.00000
H1 H 0.08769 0.32882 0.31317 1.00000
H2 H 0.08768 0.05741 0.58462 1.00000
Pd1 Pd 0.82639 0.32514 0.58089 1.00000
Pd2 Pd 0.34531 0.04709 0.84572 1.00000
Pd3 Pd 0.34531 0.58992 0.30286 1.00000
Pd4 Pd 0.83006 0.79631 0.59493 1.00000
Pd5 Pd 0.83006 0.33915 0.05207 1.00000
Pd6 Pd 0.34898 0.06110 0.31690 1.00000
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