K4Hg10Pt3
Alexandria ALEXAlex-ID: agm005584809 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C10_3_spg139
KHg2 KHg3Pt KPt2
2023-06-09 01:31:34.232823
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005584809).
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 agm005584809
data_agm005584809
_cell_length_a 5.37448
_cell_length_b 5.37448
_cell_length_c 19.67922
_cell_angle_alpha 97.84838
_cell_angle_beta 97.84838
_cell_angle_gamma 89.99999
_cell_volume 557.73444
_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 0.56738 0.56738 0.13477 1.00000
K2 K 0.43262 0.43262 0.86523 1.00000
K3 K 0.30075 0.30075 0.60150 1.00000
K4 K 0.69925 0.69925 0.39850 1.00000
Hg1 Hg 0.13784 0.63784 0.27568 1.00000
Hg2 Hg 0.06962 0.06962 0.13923 1.00000
Hg3 Hg 0.63784 0.13784 0.27568 1.00000
Hg4 Hg 0.86216 0.36216 0.72432 1.00000
Hg5 Hg 0.36216 0.86216 0.72432 1.00000
Hg6 Hg 0.93038 0.93038 0.86077 1.00000
Hg7 Hg 0.21139 0.21139 0.42277 1.00000
Hg8 Hg 0.78861 0.78861 0.57723 1.00000
Hg9 Hg 0.00000 0.50000 0.00000 1.00000
Hg10 Hg 0.50000 0.00000 0.00000 1.00000
Pt1 Pt 0.13950 0.13950 0.27899 1.00000
Pt2 Pt 0.86050 0.86050 0.72101 1.00000
Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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