Au(I4Br3)2
Alexandria ALEXAlex-ID: agm072397325 · 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
AB6C8_1161_spg2
AuI2Br I2Br AuBr3
2024-10-05 17:31:51.852848
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072397325).
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 agm072397325
data_agm072397325
_cell_length_a 6.40450
_cell_length_b 9.90767
_cell_length_c 15.58622
_cell_angle_alpha 100.74224
_cell_angle_beta 84.53003
_cell_angle_gamma 61.87804
_cell_volume 837.59392
_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 0.00000 0.00000 0.00000 1.00000
I1 I 0.37656 0.86617 0.08660 1.00000
I2 I 0.62344 0.13383 0.91340 1.00000
I3 I 0.09595 0.73854 0.87158 1.00000
I4 I 0.01326 0.72144 0.47146 1.00000
I5 I 0.52946 0.80321 0.56592 1.00000
I6 I 0.90405 0.26146 0.12842 1.00000
I7 I 0.98674 0.27856 0.52854 1.00000
I8 I 0.47054 0.19679 0.43408 1.00000
Br1 Br 0.62186 0.55094 0.10032 1.00000
Br2 Br 0.54092 0.34519 0.60487 1.00000
Br3 Br 0.43331 0.06136 0.28148 1.00000
Br4 Br 0.37814 0.44906 0.89968 1.00000
Br5 Br 0.45908 0.65481 0.39513 1.00000
Br6 Br 0.56669 0.93864 0.71852 1.00000
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