HAuI3
Alexandria ALEXAlex-ID: agm005752339 · 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
ABC3_8043_spg2
AuI3 H2AuI H6I
2023-07-07 17:21:15.536906
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752339).
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 agm005752339
data_agm005752339
_cell_length_a 9.23403
_cell_length_b 3.80738
_cell_length_c 28.08091
_cell_angle_alpha 113.54291
_cell_angle_beta 66.17309
_cell_angle_gamma 102.19338
_cell_volume 826.47214
_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 0.07953 0.30189 0.33448 1.00000
H2 H 0.69481 0.01852 0.24711 1.00000
H3 H 0.30519 0.98148 0.75289 1.00000
H4 H 0.92047 0.69811 0.66552 1.00000
Au1 Au 0.26384 0.08831 0.06888 1.00000
Au2 Au 0.33549 0.68258 0.59001 1.00000
Au3 Au 0.66451 0.31742 0.40999 1.00000
Au4 Au 0.73616 0.91169 0.93112 1.00000
I1 I 0.42121 0.11254 0.38140 1.00000
I2 I 0.52823 0.66649 0.88442 1.00000
I3 I 0.22800 0.68803 0.78799 1.00000
I4 I 0.10793 0.40995 0.03550 1.00000
I5 I 0.19338 0.16320 0.26673 1.00000
I6 I 0.57879 0.88746 0.61860 1.00000
I7 I 0.91502 0.51557 0.43499 1.00000
I8 I 0.80662 0.83680 0.73327 1.00000
I9 I 0.89207 0.59005 0.96450 1.00000
I10 I 0.77200 0.31197 0.21201 1.00000
I11 I 0.47177 0.33351 0.11558 1.00000
I12 I 0.08498 0.48443 0.56501 1.00000
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