UFe2H7Pd2
Alexandria ALEXAlex-ID: agm006469730 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_385_spg8
UPd5 UFeH6 FeH HPd
2024-02-29 01:51:07.913353
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006469730).
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 agm006469730
data_agm006469730
_cell_length_a 6.89511
_cell_length_b 6.89511
_cell_length_c 6.89511
_cell_angle_alpha 147.73472
_cell_angle_beta 144.33867
_cell_angle_gamma 48.84771
_cell_volume 101.58046
_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
U1 U 0.51152 0.50000 0.01152 1.00000
Fe1 Fe 0.15151 0.09419 0.05732 1.00000
Fe2 Fe 0.96313 0.90581 0.05732 1.00000
H1 H 0.56643 0.10201 0.46443 1.00000
H2 H 0.76741 0.75897 0.00844 1.00000
H3 H 0.92775 0.40244 0.52531 1.00000
H4 H 0.36242 0.89799 0.46443 1.00000
H5 H 0.24947 0.24103 0.00844 1.00000
H6 H 0.12287 0.59756 0.52531 1.00000
H7 H 0.78284 0.00000 0.78284 1.00000
Pd1 Pd 0.79366 0.24648 0.54717 1.00000
Pd2 Pd 0.30069 0.75352 0.54717 1.00000
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