Cs(Hg3I)2
Alexandria ALEXAlex-ID: agm097928148 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3395_spg123
Cs2HgI4 Hg
2025-04-07 00:59:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097928148).
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 agm097928148
data_agm097928148
_cell_length_a 5.95346
_cell_length_b 5.94613
_cell_length_c 10.66520
_cell_angle_alpha 82.49560
_cell_angle_beta 97.40775
_cell_angle_gamma 85.88336
_cell_volume 369.67960
_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 0.39265 0.28322 0.69464 1.00000
Hg1 Hg 0.20880 0.44461 0.14245 1.00000
Hg2 Hg 0.80639 0.41391 0.43442 1.00000
Hg3 Hg 0.52651 0.69576 0.95515 1.00000
Hg4 Hg 0.55718 0.09722 0.24564 1.00000
Hg5 Hg 0.85354 0.74431 0.69369 1.00000
Hg6 Hg 0.90368 0.79033 0.19534 1.00000
I1 I 0.96938 0.17103 0.93036 1.00000
I2 I 0.28187 0.85962 0.45831 1.00000
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