UHg(H3Pd)2
Alexandria ALEXAlex-ID: agm007458155 · 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_13_spg15
UHgPd6 U4H15 H4Pd HgH4
2025-04-28 18:03:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007458155).
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 agm007458155
data_agm007458155
_cell_length_a 6.19411
_cell_length_b 6.19411
_cell_length_c 5.67884
_cell_angle_alpha 80.50880
_cell_angle_beta 99.49120
_cell_angle_gamma 90.31719
_cell_volume 211.90345
_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 0.17616 0.17616 0.25000 1.00000
U2 U 0.82384 0.82384 0.75000 1.00000
Hg1 Hg 0.56825 0.56825 0.25000 1.00000
Hg2 Hg 0.43175 0.43175 0.75000 1.00000
H1 H 0.50829 0.91820 0.38675 1.00000
H2 H 0.91820 0.50829 0.11325 1.00000
H3 H 0.49171 0.08180 0.61325 1.00000
H4 H 0.08180 0.49171 0.88675 1.00000
H5 H 0.88138 0.14906 0.48742 1.00000
H6 H 0.14906 0.88138 0.01258 1.00000
H7 H 0.11862 0.85094 0.51258 1.00000
H8 H 0.85094 0.11862 0.98742 1.00000
H9 H 0.53688 0.25286 0.19246 1.00000
H10 H 0.25286 0.53688 0.30754 1.00000
H11 H 0.46312 0.74714 0.80754 1.00000
H12 H 0.74714 0.46312 0.69246 1.00000
Pd1 Pd 0.98713 0.31932 0.70009 1.00000
Pd2 Pd 0.31932 0.98713 0.79991 1.00000
Pd3 Pd 0.01287 0.68068 0.29991 1.00000
Pd4 Pd 0.68068 0.01287 0.20009 1.00000
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