Cs3K7Hg4
Alexandria ALEXAlex-ID: agm005705745 · 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
A3B4C7_34_spg12
K5Hg3 K3Hg Cs2Hg
2023-06-29 16:51:50.869583
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705745).
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 agm005705745
data_agm005705745
_cell_length_a 5.57978
_cell_length_b 11.82775
_cell_length_c 12.97166
_cell_angle_alpha 72.51524
_cell_angle_beta 77.58003
_cell_angle_gamma 76.35670
_cell_volume 783.82427
_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
Cs1 Cs 0.30591 0.17994 0.20823 1.00000
Cs2 Cs 0.69409 0.82006 0.79177 1.00000
Cs3 Cs 0.00000 0.50000 0.50000 1.00000
K1 K 0.31661 0.84776 0.51902 1.00000
K2 K 0.49145 0.24304 0.77406 1.00000
K3 K 0.82989 0.41328 0.92694 1.00000
K4 K 0.68339 0.15224 0.48098 1.00000
K5 K 0.17011 0.58672 0.07306 1.00000
K6 K 0.00000 0.00000 0.00000 1.00000
K7 K 0.50855 0.75696 0.22594 1.00000
Hg1 Hg 0.66435 0.42752 0.24377 1.00000
Hg2 Hg 0.33565 0.57248 0.75623 1.00000
Hg3 Hg 0.88608 0.91899 0.30885 1.00000
Hg4 Hg 0.11392 0.08101 0.69115 1.00000
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