K3(GaHg2)2
Alexandria ALEXAlex-ID: agm005656593 · 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
A2B3C4_33_spg2
K5Hg7 KGa3 KHg2
2023-06-27 06:25:24.333773
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656593).
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 agm005656593
data_agm005656593
_cell_length_a 5.03978
_cell_length_b 6.79188
_cell_length_c 9.86552
_cell_angle_alpha 110.17988
_cell_angle_beta 90.00001
_cell_angle_gamma 111.77822
_cell_volume 291.15011
_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 0.61760 0.23519 0.68618 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
K3 K 0.38240 0.76481 0.31382 1.00000
Ga1 Ga 0.66931 0.33862 0.33189 1.00000
Ga2 Ga 0.33069 0.66138 0.66811 1.00000
Hg1 Hg 0.72589 0.45179 0.07760 1.00000
Hg2 Hg 0.27411 0.54821 0.92240 1.00000
Hg3 Hg 0.87850 0.75700 0.58010 1.00000
Hg4 Hg 0.12150 0.24300 0.41990 1.00000
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