Ba2InHg10
Alexandria ALEXAlex-ID: agm005735722 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C10_86_spg55
Ba(InHg)2 BaHg4 Hg
2023-07-01 11:31:43.426160
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005735722).
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 agm005735722
data_agm005735722
_cell_length_a 6.56278
_cell_length_b 12.51982
_cell_length_c 10.72756
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99994
_cell_angle_gamma 90.00000
_cell_volume 881.42788
_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 0.50000 0.41884 0.69998 1.00000
Ba2 Ba 0.50000 0.58116 0.30002 1.00000
Ba3 Ba 0.50000 0.91884 0.80002 1.00000
Ba4 Ba 0.50000 0.08116 0.19998 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.00000 0.12373 0.45597 1.00000
Hg2 Hg 1.00000 0.87627 0.54403 1.00000
Hg3 Hg 0.00000 0.62373 0.04403 1.00000
Hg4 Hg 1.00000 0.37627 0.95597 1.00000
Hg5 Hg 0.00000 0.29420 0.67009 1.00000
Hg6 Hg 1.00000 0.70580 0.32991 1.00000
Hg7 Hg 0.27955 0.18847 0.90229 1.00000
Hg8 Hg 0.27955 0.81153 0.09771 1.00000
Hg9 Hg 0.72045 0.68847 0.59771 1.00000
Hg10 Hg 0.72045 0.31153 0.40229 1.00000
Hg11 Hg 0.72045 0.81153 0.09771 1.00000
Hg12 Hg 0.72045 0.18847 0.90229 1.00000
Hg13 Hg 0.27955 0.31153 0.40229 1.00000
Hg14 Hg 0.27955 0.68847 0.59771 1.00000
Hg15 Hg 0.00000 0.94497 0.27738 1.00000
Hg16 Hg 1.00000 0.05503 0.72262 1.00000
Hg17 Hg 1.00000 0.44497 0.22262 1.00000
Hg18 Hg 0.00000 0.55503 0.77738 1.00000
Hg19 Hg 0.00000 0.20580 0.17009 1.00000
Hg20 Hg 1.00000 0.79420 0.82991 1.00000
