K(Hg2Au)2
Alexandria ALEXAlex-ID: agm096583773 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6203_spg8
KHg2Au KAu5 Hg
2025-04-10 21:22:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096583773).
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 agm096583773
data_agm096583773
_cell_length_a 4.72346
_cell_length_b 4.75346
_cell_length_c 8.71190
_cell_angle_alpha 94.88243
_cell_angle_beta 99.82951
_cell_angle_gamma 90.23964
_cell_volume 192.00051
_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
K1 K 0.94749 0.36088 0.07978 1.00000
Hg1 Hg 0.43865 0.83387 0.91002 1.00000
Hg2 Hg 0.03914 0.89652 0.41958 1.00000
Hg3 Hg 0.21345 0.30409 0.71074 1.00000
Hg4 Hg 0.55010 0.41607 0.43981 1.00000
Au1 Au 0.84348 0.79540 0.70940 1.00000
Au2 Au 0.46769 0.89317 0.23068 1.00000
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