K2Cd5Hg12
Alexandria ALEXAlex-ID: agm005677465 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_24_spg166
KCd11 K2Hg7 Hg
2023-06-25 20:00:40.142523
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677465).
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 agm005677465
data_agm005677465
_cell_length_a 8.21943
_cell_length_b 8.21929
_cell_length_c 8.21929
_cell_angle_alpha 79.11121
_cell_angle_beta 79.11039
_cell_angle_gamma 79.11040
_cell_volume 528.65792
_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 0.66178 0.66178 0.66178 1.00000
K2 K 0.33822 0.33822 0.33822 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Cd2 Cd 0.00000 0.50000 0.00000 1.00000
Cd3 Cd 0.50000 0.00000 0.00000 1.00000
Cd4 Cd 0.90440 0.90440 0.90440 1.00000
Cd5 Cd 0.09560 0.09560 0.09560 1.00000
Hg1 Hg 0.29537 0.70463 0.00000 1.00000
Hg2 Hg 0.70463 1.00000 0.29537 1.00000
Hg3 Hg 1.00000 0.29537 0.70463 1.00000
Hg4 Hg 0.70463 0.29537 1.00000 1.00000
Hg5 Hg 0.29537 0.00000 0.70463 1.00000
Hg6 Hg 0.00000 0.70463 0.29537 1.00000
Hg7 Hg 0.36055 0.36055 0.85546 1.00000
Hg8 Hg 0.36055 0.85546 0.36055 1.00000
Hg9 Hg 0.85546 0.36055 0.36055 1.00000
Hg10 Hg 0.63945 0.14454 0.63945 1.00000
Hg11 Hg 0.63945 0.63945 0.14454 1.00000
Hg12 Hg 0.14454 0.63945 0.63945 1.00000
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