UHg(H3Pd)2
Alexandria ALEXAlex-ID: agm007708325 · 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_641_spg15
UHgPd6 U4H15 H4Pd HgH4
2025-05-27 20:00:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007708325).
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 agm007708325
data_agm007708325
_cell_length_a 6.49624
_cell_length_b 6.49624
_cell_length_c 6.62318
_cell_angle_alpha 61.60435
_cell_angle_beta 118.39565
_cell_angle_gamma 116.59670
_cell_volume 207.23961
_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 0.68182 0.68182 0.75000 1.00000
U2 U 0.31818 0.31818 0.25000 1.00000
Hg1 Hg 0.16080 0.16080 0.75000 1.00000
Hg2 Hg 0.83920 0.83920 0.25000 1.00000
H1 H 0.53276 0.90062 0.83366 1.00000
H2 H 0.90062 0.53276 0.66634 1.00000
H3 H 0.46724 0.09938 0.16634 1.00000
H4 H 0.09938 0.46724 0.33366 1.00000
H5 H 0.85786 0.31928 0.02081 1.00000
H6 H 0.31928 0.85786 0.47919 1.00000
H7 H 0.14214 0.68072 0.97919 1.00000
H8 H 0.68072 0.14214 0.52081 1.00000
H9 H 0.49148 0.34100 0.63785 1.00000
H10 H 0.34100 0.49148 0.86215 1.00000
H11 H 0.50852 0.65900 0.36215 1.00000
H12 H 0.65900 0.50852 0.13785 1.00000
Pd1 Pd 0.79406 0.25383 0.27746 1.00000
Pd2 Pd 0.25383 0.79406 0.22254 1.00000
Pd3 Pd 0.20594 0.74617 0.72254 1.00000
Pd4 Pd 0.74617 0.20594 0.77746 1.00000
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