BaIn4Hg3
Alexandria ALEXAlex-ID: agm006094635 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_32_spg123
BaIn3Hg Hg In
2023-09-26 11:04:27.258864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006094635).
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 agm006094635
data_agm006094635
_cell_length_a 5.06085
_cell_length_b 5.06085
_cell_length_c 9.20797
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 235.83638
_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 0.00000 0.00000 0.00000 1.00000
Hg2 Hg 0.50000 0.50000 0.34578 1.00000
Hg3 Hg 0.50000 0.50000 0.65422 1.00000
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
In1 In 0.50000 0.00000 0.17826 1.00000
In2 In 0.00000 0.50000 0.17826 1.00000
In3 In 0.50000 0.00000 0.82174 1.00000
In4 In 0.00000 0.50000 0.82174 1.00000
