CsHg2HF8
Alexandria ALEXAlex-ID: agm004875615 · 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
ABC2D8_346_spg12
HgF3 CsHgF4 Cs2H5F7
2023-01-01 22:27:38.783061
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875615).
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 agm004875615
data_agm004875615
_cell_length_a 5.06872
_cell_length_b 5.72249
_cell_length_c 8.71083
_cell_angle_alpha 67.21932
_cell_angle_beta 73.08554
_cell_angle_gamma 63.71240
_cell_volume 206.67030
_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 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.26459 0.31942 0.15139 1.00000
Hg2 Hg 0.73541 0.68058 0.84861 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
F1 F 0.79896 0.80918 0.59291 1.00000
F2 F 0.70737 0.48067 0.10459 1.00000
F3 F 0.20104 0.19082 0.40709 1.00000
F4 F 0.29263 0.51933 0.89541 1.00000
F5 F 0.77959 0.90816 0.14973 1.00000
F6 F 0.22041 0.09184 0.85027 1.00000
F7 F 0.16251 0.90816 0.14973 1.00000
F8 F 0.83749 0.09184 0.85027 1.00000
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