Zn3I5Br
Alexandria ALEXAlex-ID: agm005963625 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_12_spg65
ZnI2 ZnBr2
2023-08-01 16:12:39.771458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963625).
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
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# CIF generated by HEAS from Alexandria entry agm005963625
data_agm005963625
_cell_length_a 3.95973
_cell_length_b 10.38994
_cell_length_c 16.59328
_cell_angle_alpha 108.24474
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 648.35067
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.00000 1.00000
Zn3 Zn 0.00000 0.34466 0.68932 1.00000
Zn4 Zn 0.50000 0.15427 0.30853 1.00000
Zn5 Zn 0.50000 0.84573 0.69147 1.00000
Zn6 Zn 0.00000 0.65534 0.31068 1.00000
I1 I 0.00000 0.31745 1.00000 1.00000
I2 I 0.00000 0.68255 0.00000 1.00000
I3 I 0.00000 0.01706 0.67187 1.00000
I4 I 0.50000 0.28495 0.56991 1.00000
I5 I 0.50000 0.94026 0.88052 1.00000
I6 I 0.00000 0.65482 0.67187 1.00000
I7 I 0.00000 0.34518 0.32813 1.00000
I8 I 0.50000 0.05974 0.11948 1.00000
I9 I 0.50000 0.71505 0.43009 1.00000
I10 I 0.00000 0.98294 0.32813 1.00000
Br1 Br 0.50000 0.39963 0.79926 1.00000
Br2 Br 0.50000 0.60037 0.20074 1.00000
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