Ac2Hg3Pd5
Alexandria ALEXAlex-ID: agm003346795 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_62_spg72
AcHg2Pd Ac4HgPd12 Hg
2022-02-02 11:45:44.996355
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003346795).
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 agm003346795
data_agm003346795
_cell_length_a 5.99882
_cell_length_b 9.43212
_cell_length_c 9.43212
_cell_angle_alpha 69.53845
_cell_angle_beta 71.45802
_cell_angle_gamma 71.45802
_cell_volume 461.02623
_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
Ac1 Ac 0.12475 0.61864 0.13187 1.00000
Ac2 Ac 0.62475 0.13187 0.61864 1.00000
Ac3 Ac 0.87525 0.38136 0.86813 1.00000
Ac4 Ac 0.37525 0.86813 0.38136 1.00000
Hg1 Hg 0.34565 0.57690 0.73179 1.00000
Hg2 Hg 0.84565 0.73179 0.57690 1.00000
Hg3 Hg 0.65435 0.42310 0.26821 1.00000
Hg4 Hg 0.15435 0.26821 0.42310 1.00000
Hg5 Hg 0.25000 0.00000 0.00000 1.00000
Hg6 Hg 0.75000 0.00000 0.00000 1.00000
Pd1 Pd 0.39809 0.28368 0.92015 1.00000
Pd2 Pd 0.89809 0.92015 0.28368 1.00000
Pd3 Pd 0.60191 0.71632 0.07985 1.00000
Pd4 Pd 0.10191 0.07985 0.71632 1.00000
Pd5 Pd 0.44404 0.80596 0.80596 1.00000
Pd6 Pd 0.55596 0.19404 0.19404 1.00000
Pd7 Pd 0.75000 0.50000 0.50000 1.00000
Pd8 Pd 0.25000 0.50000 0.50000 1.00000
Pd9 Pd 0.05596 0.19404 0.19404 1.00000
Pd10 Pd 0.94404 0.80596 0.80596 1.00000
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