H12AuI6
Alexandria ALEXAlex-ID: agm006113671 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_100_spg148
AuI3 I H6I
2023-07-11 10:01:43.675068
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113671).
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 agm006113671
data_agm006113671
_cell_length_a 10.19034
_cell_length_b 10.18996
_cell_length_c 10.19008
_cell_angle_alpha 117.69755
_cell_angle_beta 117.69886
_cell_angle_gamma 117.69974
_cell_volume 411.12384
_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
H1 H 0.41973 0.19531 0.46294 1.00000
H2 H 0.19531 0.46295 0.41973 1.00000
H3 H 0.46294 0.41973 0.19532 1.00000
H4 H 0.58027 0.80469 0.53706 1.00000
H5 H 0.80469 0.53705 0.58027 1.00000
H6 H 0.53706 0.58027 0.80468 1.00000
H7 H 0.68063 0.84705 0.65010 1.00000
H8 H 0.34990 0.31937 0.15296 1.00000
H9 H 0.15295 0.34989 0.31937 1.00000
H10 H 0.31937 0.15295 0.34990 1.00000
H11 H 0.65010 0.68063 0.84704 1.00000
H12 H 0.84705 0.65011 0.68063 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
I1 I 0.03834 0.17961 0.64545 1.00000
I2 I 0.82039 0.35455 0.96166 1.00000
I3 I 0.35455 0.96166 0.82039 1.00000
I4 I 0.96166 0.82039 0.35455 1.00000
I5 I 0.17961 0.64545 0.03834 1.00000
I6 I 0.64545 0.03834 0.17961 1.00000
获取直接链接