Hg4As2I5
Alexandria ALEXAlex-ID: agm005681905 · 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
A2B4C5_5_spg12
HgI2 Hg5(AsI2)2 As
2023-06-21 10:21:12.583890
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681905).
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 agm005681905
data_agm005681905
_cell_length_a 4.39478
_cell_length_b 9.44644
_cell_length_c 10.14107
_cell_angle_alpha 106.43664
_cell_angle_beta 102.46704
_cell_angle_gamma 90.23377
_cell_volume 393.32441
_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
Hg1 Hg 0.66821 0.59081 0.33765 1.00000
Hg2 Hg 0.00922 0.75406 0.01602 1.00000
Hg3 Hg 0.33179 0.40919 0.66235 1.00000
Hg4 Hg 0.99078 0.24594 0.98398 1.00000
As1 As 0.46300 0.57907 0.92490 1.00000
As2 As 0.53700 0.42093 0.07510 1.00000
I1 I 0.16234 0.83246 0.32117 1.00000
I2 I 0.83766 0.16754 0.67883 1.00000
I3 I 0.18352 0.30931 0.36974 1.00000
I4 I 0.50000 0.00000 0.00000 1.00000
I5 I 0.81648 0.69069 0.63026 1.00000
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