Cs8Hg3H
Alexandria ALEXAlex-ID: agm005996903 · 空间群: C222 (#21)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_54_spg21
Cs2Hg Cs CsH
2023-07-11 12:18:33.630336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996903).
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 agm005996903
data_agm005996903
_cell_length_a 8.87337
_cell_length_b 8.87337
_cell_length_c 10.95228
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 107.72298
_cell_volume 821.41854
_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 0.72635 0.27365 0.50000 1.00000
Cs2 Cs 0.77581 0.22419 1.00000 1.00000
Cs3 Cs 0.73884 0.71125 0.71703 1.00000
Cs4 Cs 0.71125 0.73884 0.28297 1.00000
Cs5 Cs 0.28875 0.26116 0.28297 1.00000
Cs6 Cs 0.26116 0.28875 0.71703 1.00000
Cs7 Cs 0.22419 0.77581 0.00000 1.00000
Cs8 Cs 0.27365 0.72635 0.50000 1.00000
Hg1 Hg 0.00000 0.50000 0.24926 1.00000
Hg2 Hg 0.50000 0.50000 0.00000 1.00000
Hg3 Hg 0.50000 1.00000 0.75074 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
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