Ag2I6Br
Alexandria ALEXAlex-ID: agm005652085 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1925_spg15
AgI I AgBr
2023-07-06 18:34:19.367425
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652085).
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 agm005652085
data_agm005652085
_cell_length_a 7.33992
_cell_length_b 7.33991
_cell_length_c 17.53786
_cell_angle_alpha 100.17328
_cell_angle_beta 100.17329
_cell_angle_gamma 67.57192
_cell_volume 853.42210
_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
Ag1 Ag 0.37587 0.34279 0.30219 1.00000
Ag2 Ag 0.65721 0.62413 0.19781 1.00000
Ag3 Ag 0.62413 0.65721 0.69781 1.00000
Ag4 Ag 0.34279 0.37587 0.80219 1.00000
I1 I 0.13056 0.49067 0.42950 1.00000
I2 I 0.50933 0.86944 0.07050 1.00000
I3 I 0.86944 0.50933 0.57050 1.00000
I4 I 0.49067 0.13056 0.92950 1.00000
I5 I 0.93578 0.54845 0.83151 1.00000
I6 I 0.45155 0.06422 0.66849 1.00000
I7 I 0.06422 0.45155 0.16849 1.00000
I8 I 0.54845 0.93578 0.33151 1.00000
I9 I 0.24798 0.68402 0.10833 1.00000
I10 I 0.31598 0.75202 0.39167 1.00000
I11 I 0.75202 0.31598 0.89167 1.00000
I12 I 0.68402 0.24798 0.60833 1.00000
Br1 Br 0.71081 0.28919 0.25000 1.00000
Br2 Br 0.28919 0.71081 0.75000 1.00000
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