Zn2In5Hg12
Alexandria ALEXAlex-ID: agm005643148 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_547_spg2
Zn In Hg
2023-06-27 02:46:48.765593
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643148).
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 agm005643148
data_agm005643148
_cell_length_a 8.21189
_cell_length_b 9.03287
_cell_length_c 8.38023
_cell_angle_alpha 92.17870
_cell_angle_beta 86.43600
_cell_angle_gamma 127.47358
_cell_volume 492.38448
_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 0.57595 0.97097 0.11112 1.00000
Zn2 Zn 0.42405 0.02903 0.88888 1.00000
In1 In 0.26611 0.47194 0.54243 1.00000
In2 In 0.25178 0.60422 0.94670 1.00000
In3 In 0.00000 0.00000 0.50000 1.00000
In4 In 0.74822 0.39578 0.05330 1.00000
In5 In 0.73389 0.52806 0.45757 1.00000
Hg1 Hg 0.05015 0.87671 0.09108 1.00000
Hg2 Hg 0.09335 0.76899 0.69930 1.00000
Hg3 Hg 0.67086 0.67195 0.84732 1.00000
Hg4 Hg 0.16525 0.67309 0.30622 1.00000
Hg5 Hg 0.62665 0.74199 0.26750 1.00000
Hg6 Hg 0.56442 0.89771 0.62526 1.00000
Hg7 Hg 0.43558 0.10229 0.37474 1.00000
Hg8 Hg 0.83475 0.32691 0.69378 1.00000
Hg9 Hg 0.37335 0.25801 0.73250 1.00000
Hg10 Hg 0.90665 0.23101 0.30070 1.00000
Hg11 Hg 0.32914 0.32805 0.15268 1.00000
Hg12 Hg 0.94985 0.12329 0.90892 1.00000
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