Rb2HgMoCl8
Alexandria ALEXAlex-ID: agm079089596 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_429_spg2
Rb2MoCl6 HgCl2
2025-01-09 05:11:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079089596).
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 agm079089596
data_agm079089596
_cell_length_a 7.11248
_cell_length_b 8.62454
_cell_length_c 10.31127
_cell_angle_alpha 53.89488
_cell_angle_beta 62.44161
_cell_angle_gamma 70.87376
_cell_volume 451.71004
_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
Rb1 Rb 0.39221 0.30414 0.97048 1.00000
Rb2 Rb 0.60779 0.69586 0.02952 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.34268 0.11155 0.78126 1.00000
Cl2 Cl 0.65732 0.88845 0.21874 1.00000
Cl3 Cl 0.86091 0.11564 0.78556 1.00000
Cl4 Cl 0.13909 0.88436 0.21444 1.00000
Cl5 Cl 0.10186 0.69238 0.01848 1.00000
Cl6 Cl 0.89814 0.30762 0.98152 1.00000
Cl7 Cl 0.32547 0.28245 0.33829 1.00000
Cl8 Cl 0.67453 0.71755 0.66171 1.00000
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