K4CdHg5
Alexandria ALEXAlex-ID: agm006124359 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_159_spg107
K5Hg7 K3Cd16 KHg
2023-10-11 04:37:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124359).
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 agm006124359
data_agm006124359
_cell_length_a 5.80132
_cell_length_b 8.48280
_cell_length_c 8.48280
_cell_angle_alpha 83.28520
_cell_angle_beta 70.00450
_cell_angle_gamma 70.00450
_cell_volume 368.63912
_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 0.74243 0.71274 0.71273 1.00000
K2 K 0.45516 0.28727 0.71274 1.00000
K3 K 0.45517 0.71273 0.28726 1.00000
K4 K 0.16790 0.28726 0.28727 1.00000
Cd1 Cd 0.16546 0.00000 0.00000 1.00000
Hg1 Hg 0.14569 0.62510 0.00001 1.00000
Hg2 Hg 0.14570 0.99999 0.62510 1.00000
Hg3 Hg 0.77079 0.00001 0.37490 1.00000
Hg4 Hg 0.77080 0.37490 0.99999 1.00000
Hg5 Hg 0.67060 0.00000 1.00000 1.00000
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