K5Hg5Au2
Alexandria ALEXAlex-ID: agm005652390 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_19_spg12
KHg2 K2HgAu KAu
2023-06-19 00:59:14.431863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652390).
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 agm005652390
data_agm005652390
_cell_length_a 4.89026
_cell_length_b 9.24163
_cell_length_c 10.00685
_cell_angle_alpha 88.39691
_cell_angle_beta 75.85683
_cell_angle_gamma 74.65813
_cell_volume 422.58775
_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 0.00000 0.50000 0.50000 1.00000
K2 K 0.69451 0.68967 0.92130 1.00000
K3 K 0.37716 0.92467 0.32102 1.00000
K4 K 0.62284 0.07533 0.67898 1.00000
K5 K 0.30549 0.31033 0.07870 1.00000
Hg1 Hg 0.71665 0.22597 0.34072 1.00000
Hg2 Hg 0.93641 0.30665 0.82053 1.00000
Hg3 Hg 0.06359 0.69335 0.17947 1.00000
Hg4 Hg 0.28335 0.77403 0.65928 1.00000
Hg5 Hg 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.38596 0.47180 0.75628 1.00000
Au2 Au 0.61404 0.52820 0.24372 1.00000
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