K2Cd2Hg3
Alexandria ALEXAlex-ID: agm010076996 · 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
A2B2C3_105_spg12
K5Hg7 K3Cd16 KHg2
2024-03-06 08:53:00.040686
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010076996).
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 agm010076996
data_agm010076996
_cell_length_a 6.60974
_cell_length_b 6.60974
_cell_length_c 8.79746
_cell_angle_alpha 81.62459
_cell_angle_beta 81.62459
_cell_angle_gamma 35.04492
_cell_volume 218.11095
_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 0.87045 0.87045 0.31206 1.00000
K2 K 0.12955 0.12955 0.68794 1.00000
Cd1 Cd 0.82542 0.82542 0.90447 1.00000
Cd2 Cd 0.17458 0.17458 0.09553 1.00000
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Hg2 Hg 0.59536 0.59536 0.36231 1.00000
Hg3 Hg 0.40464 0.40464 0.63769 1.00000
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