BaInHgI6
Alexandria ALEXAlex-ID: agm005100201 · 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
ABCD6_125_spg5
Ba(InI4)2 BaI2 HgI
2022-12-15 21:53:46.927630
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100201).
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 agm005100201
data_agm005100201
_cell_length_a 8.46146
_cell_length_b 8.46106
_cell_length_c 7.57919
_cell_angle_alpha 82.30812
_cell_angle_beta 97.66855
_cell_angle_gamma 58.97963
_cell_volume 447.54858
_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
Ba1 Ba 0.67216 0.67229 0.49980 1.00000
In1 In 0.31153 0.31135 0.50009 1.00000
Hg1 Hg 0.03987 0.04026 0.00029 1.00000
I1 I 0.97309 0.38706 0.24686 1.00000
I2 I 0.38722 0.97293 0.75308 1.00000
I3 I 0.68216 0.27579 0.72816 1.00000
I4 I 0.10702 0.55095 0.73785 1.00000
I5 I 0.27558 0.68230 0.27173 1.00000
I6 I 0.55114 0.10713 0.26206 1.00000
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