Cs3Hg8
Alexandria ALEXAlex-ID: agm005536330 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B8_9_spg71
Cs2Hg7 CsHg2
2023-05-28 04:44:22.994285
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005536330).
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 agm005536330
data_agm005536330
_cell_length_a 5.09325
_cell_length_b 5.42716
_cell_length_c 16.50357
_cell_angle_alpha 99.46376
_cell_angle_beta 98.87664
_cell_angle_gamma 90.00000
_cell_volume 444.44091
_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 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.15078 0.65078 0.30157 1.00000
Cs3 Cs 0.84922 0.34922 0.69843 1.00000
Hg1 Hg 0.74928 0.74928 0.49856 1.00000
Hg2 Hg 0.25072 0.25072 0.50144 1.00000
Hg3 Hg 0.54935 0.54935 0.09870 1.00000
Hg4 Hg 0.45065 0.45065 0.90130 1.00000
Hg5 Hg 0.40196 0.90196 0.80393 1.00000
Hg6 Hg 0.59804 0.09804 0.19607 1.00000
Hg7 Hg 0.30395 0.80395 0.60789 1.00000
Hg8 Hg 0.69605 0.19605 0.39211 1.00000
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