Hg4AuI
Alexandria ALEXAlex-ID: agm005808169 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_862_spg14
Hg Au HgI
2023-08-05 04:38:24.984569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808169).
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 agm005808169
data_agm005808169
_cell_length_a 6.80990
_cell_length_b 11.06951
_cell_length_c 12.58254
_cell_angle_alpha 103.50959
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 922.25663
_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 0.54652 0.37096 0.81679 1.00000
Hg2 Hg 0.04652 0.12904 0.18321 1.00000
Hg3 Hg 0.45348 0.62904 0.18321 1.00000
Hg4 Hg 0.95348 0.87096 0.81679 1.00000
Hg5 Hg 0.96449 0.27978 0.82857 1.00000
Hg6 Hg 0.46449 0.22022 0.17143 1.00000
Hg7 Hg 0.03551 0.72022 0.17143 1.00000
Hg8 Hg 0.53551 0.77978 0.82857 1.00000
Hg9 Hg 0.21776 0.54394 0.68159 1.00000
Hg10 Hg 0.71776 0.95606 0.31841 1.00000
Hg11 Hg 0.78224 0.45606 0.31841 1.00000
Hg12 Hg 0.28224 0.04394 0.68159 1.00000
Hg13 Hg 0.51426 0.75312 0.50264 1.00000
Hg14 Hg 0.01426 0.74688 0.49736 1.00000
Hg15 Hg 0.48574 0.24688 0.49736 1.00000
Hg16 Hg 0.98574 0.25312 0.50264 1.00000
Au1 Au 0.25842 0.79164 0.67411 1.00000
Au2 Au 0.75842 0.70836 0.32589 1.00000
Au3 Au 0.74158 0.20836 0.32589 1.00000
Au4 Au 0.24158 0.29164 0.67411 1.00000
I1 I 0.76835 0.61008 0.94218 1.00000
I2 I 0.26835 0.88992 0.05782 1.00000
I3 I 0.23165 0.38992 0.05782 1.00000
I4 I 0.73165 0.11008 0.94218 1.00000
