Au2I3Br
Alexandria ALEXAlex-ID: agm005673075 · 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
AB2C3_2186_spg2
AuI2Br AuI
2023-08-07 11:14:27.028683
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673075).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005673075
data_agm005673075
_cell_length_a 5.06112
_cell_length_b 14.89745
_cell_length_c 9.21155
_cell_angle_alpha 109.25269
_cell_angle_beta 113.81199
_cell_angle_gamma 53.97593
_cell_volume 509.88629
_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
Au1 Au 0.66178 0.37727 0.47994 1.00000
Au2 Au 0.33822 0.62273 0.52006 1.00000
Au3 Au 0.11163 0.10721 0.16131 1.00000
Au4 Au 0.88837 0.89279 0.83869 1.00000
I1 I 0.46220 0.61022 0.26631 1.00000
I2 I 0.59622 0.12215 0.90517 1.00000
I3 I 0.81586 0.33252 0.21643 1.00000
I4 I 0.53780 0.38978 0.73369 1.00000
I5 I 0.18414 0.66748 0.78357 1.00000
I6 I 0.40378 0.87785 0.09483 1.00000
Br1 Br 0.61107 0.08606 0.38885 1.00000
Br2 Br 0.38893 0.91394 0.61115 1.00000
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