ZnIn3Hg2
Alexandria ALEXAlex-ID: agm005692889 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_315_spg62
Zn In Hg
2023-08-25 17:00:47.486752
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692889).
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 agm005692889
data_agm005692889
_cell_length_a 4.80478
_cell_length_b 10.00328
_cell_length_c 12.55057
_cell_angle_alpha 89.99999
_cell_angle_beta 89.99733
_cell_angle_gamma 90.00000
_cell_volume 603.22488
_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
Zn1 Zn 0.24999 0.08167 0.12037 1.00000
Zn2 Zn 0.75001 0.91833 0.87963 1.00000
Zn3 Zn 0.75001 0.58167 0.37963 1.00000
Zn4 Zn 0.24999 0.41833 0.62037 1.00000
In1 In 0.24999 0.37113 0.06499 1.00000
In2 In 0.75001 0.62887 0.93501 1.00000
In3 In 0.75001 0.87113 0.43501 1.00000
In4 In 0.24999 0.12887 0.56499 1.00000
In5 In 0.25000 0.69852 0.25064 1.00000
In6 In 0.75000 0.30148 0.74936 1.00000
In7 In 0.75000 0.19852 0.24936 1.00000
In8 In 0.25000 0.80148 0.75064 1.00000
In9 In 0.25001 0.38034 0.33815 1.00000
In10 In 0.74999 0.61966 0.66185 1.00000
In11 In 0.74999 0.88034 0.16185 1.00000
In12 In 0.25001 0.11966 0.83815 1.00000
Hg1 Hg 0.24999 0.66512 0.50345 1.00000
Hg2 Hg 0.75001 0.33488 0.49655 1.00000
Hg3 Hg 0.75001 0.16512 0.99655 1.00000
Hg4 Hg 0.24999 0.83488 0.00345 1.00000
Hg5 Hg 0.25000 0.02001 0.34128 1.00000
Hg6 Hg 0.75000 0.97999 0.65872 1.00000
Hg7 Hg 0.75000 0.52001 0.15873 1.00000
Hg8 Hg 0.25000 0.47999 0.84127 1.00000
