NaHg7Pd5
Alexandria ALEXAlex-ID: agm003679991 · 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
AB5C7_33_spg44
NaHg3 Na(HgPd)6 Hg
2022-04-10 07:16:39.602409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003679991).
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
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# CIF generated by HEAS from Alexandria entry agm003679991
data_agm003679991
_cell_length_a 5.80194
_cell_length_b 7.39003
_cell_length_c 7.39003
_cell_angle_alpha 82.07703
_cell_angle_beta 66.88661
_cell_angle_gamma 66.88661
_cell_volume 267.98206
_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
Na1 Na 0.99626 0.00374 0.00374 1.00000
Hg1 Hg 0.67348 0.32652 0.32652 1.00000
Hg2 Hg 0.30833 0.69167 0.69167 1.00000
Hg3 Hg 0.99335 0.33334 0.67996 1.00000
Hg4 Hg 0.99335 0.67996 0.33334 1.00000
Hg5 Hg 0.26241 0.23759 0.23759 1.00000
Hg6 Hg 0.50977 0.80373 0.17672 1.00000
Hg7 Hg 0.50977 0.17672 0.80373 1.00000
Pd1 Pd 0.49838 0.00084 0.49640 1.00000
Pd2 Pd 0.00439 0.00084 0.49640 1.00000
Pd3 Pd 0.49838 0.49640 0.00084 1.00000
Pd4 Pd 0.00439 0.49640 0.00084 1.00000
Pd5 Pd 0.74775 0.75225 0.75225 1.00000
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