Y(HgI3)2
Alexandria ALEXAlex-ID: agm003496232 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_847_spg15
HgI HgI2 YI3
2022-03-12 12:41:32.062467
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003496232).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003496232
data_agm003496232
_cell_length_a 8.31429
_cell_length_b 10.99761
_cell_length_c 10.99761
_cell_angle_alpha 85.83029
_cell_angle_beta 76.05671
_cell_angle_gamma 76.05671
_cell_volume 947.09084
_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
Y1 Y 0.25000 0.06846 0.93154 1.00000
Y2 Y 0.75000 0.93154 0.06846 1.00000
Hg1 Hg 0.33850 0.48260 0.70249 1.00000
Hg2 Hg 0.16150 0.29751 0.51740 1.00000
Hg3 Hg 0.66150 0.51740 0.29751 1.00000
Hg4 Hg 0.83850 0.70249 0.48260 1.00000
I1 I 0.48048 0.67857 0.56670 1.00000
I2 I 0.01952 0.43330 0.32143 1.00000
I3 I 0.51952 0.32143 0.43330 1.00000
I4 I 0.98048 0.56670 0.67857 1.00000
I5 I 0.82344 0.92700 0.32732 1.00000
I6 I 0.67656 0.67268 0.07300 1.00000
I7 I 0.17656 0.07300 0.67268 1.00000
I8 I 0.32344 0.32732 0.92700 1.00000
I9 I 0.13300 0.82038 0.95993 1.00000
I10 I 0.36700 0.04007 0.17962 1.00000
I11 I 0.86700 0.17962 0.04007 1.00000
I12 I 0.63300 0.95993 0.82038 1.00000
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