Cs5KHg2O
Alexandria ALEXAlex-ID: agm005167659 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_207_spg107
KHg Cs2Hg Cs3O
2023-01-25 21:41:39.102480
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167659).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005167659
data_agm005167659
_cell_length_a 8.75756
_cell_length_b 8.75756
_cell_length_c 8.75756
_cell_angle_alpha 92.43791
_cell_angle_beta 118.60260
_cell_angle_gamma 118.60260
_cell_volume 484.49243
_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 0.45997 0.22742 0.22742 1.00000
Cs2 Cs 0.54003 0.76745 0.76745 1.00000
Cs3 Cs 0.00000 0.76745 0.22742 1.00000
Cs4 Cs 0.00000 0.22742 0.76745 1.00000
Cs5 Cs 1.00000 0.23188 0.23188 1.00000
K1 K 0.00000 0.77973 0.77973 1.00000
Hg1 Hg 0.50000 0.24929 0.74929 1.00000
Hg2 Hg 0.50000 0.74929 0.24929 1.00000
O1 O 1.00000 0.00011 0.00011 1.00000
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