HAuI4
Alexandria ALEXAlex-ID: agm005759593 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1169_spg109
AuI3 I H6I
2023-07-12 13:50:35.005733
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759593).
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 agm005759593
data_agm005759593
_cell_length_a 9.13605
_cell_length_b 9.13605
_cell_length_c 9.13605
_cell_angle_alpha 100.92245
_cell_angle_beta 100.92245
_cell_angle_gamma 128.39209
_cell_volume 538.08503
_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 0.61493 0.11493 0.50000 1.00000
H2 H 0.36493 0.36493 0.00000 1.00000
Au1 Au 0.26589 0.76589 0.50000 1.00000
Au2 Au 0.01589 0.01589 0.00000 1.00000
I1 I 0.27561 0.12292 0.84731 1.00000
I2 I 0.78397 0.62204 0.83807 1.00000
I3 I 0.67830 0.02561 0.65269 1.00000
I4 I 0.19590 0.53397 0.66193 1.00000
I5 I 0.37292 0.02561 0.34731 1.00000
I6 I 0.87204 0.53397 0.33807 1.00000
I7 I 0.78397 0.94590 0.16193 1.00000
I8 I 0.27561 0.42830 0.15269 1.00000
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