InHg5Pb6
Alexandria ALEXAlex-ID: agm006115347 · 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
AB5C6_135_spg71
In Hg Pb
2023-08-29 01:04:56.591298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115347).
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 agm006115347
data_agm006115347
_cell_length_a 5.75553
_cell_length_b 8.39118
_cell_length_c 8.39119
_cell_angle_alpha 84.56609
_cell_angle_beta 111.97622
_cell_angle_gamma 111.97615
_cell_volume 348.02026
_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
Pb1 Pb 0.25357 0.08730 0.42174 1.00000
Pb2 Pb 0.74643 0.57826 0.91270 1.00000
Pb3 Pb 0.75209 0.25410 0.25410 1.00000
Pb4 Pb 0.24791 0.74590 0.74590 1.00000
Pb5 Pb 0.25357 0.42174 0.08730 1.00000
Pb6 Pb 0.74643 0.91270 0.57826 1.00000
Hg1 Hg 0.50000 0.16295 0.83705 1.00000
Hg2 Hg 0.00000 0.32831 0.67169 1.00000
Hg3 Hg 0.50000 0.50000 0.50000 1.00000
Hg4 Hg 1.00000 0.67169 0.32831 1.00000
Hg5 Hg 0.50000 0.83705 0.16295 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
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