ZnIBr
Alexandria ALEXAlex-ID: agm002032016 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_6523_spg5
ZnI2 ZnBr2
2021-11-19 06:37:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002032016).
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 agm002032016
data_agm002032016
_cell_length_a 6.66059
_cell_length_b 6.97200
_cell_length_c 7.45449
_cell_angle_alpha 93.45128
_cell_angle_beta 113.30512
_cell_angle_gamma 118.43227
_cell_volume 266.00678
_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
I1 I 0.13727 0.88864 0.95701 1.00000
I2 I 0.62684 0.16534 0.63266 1.00000
Zn1 Zn 0.08952 0.48349 0.94414 1.00000
Zn2 Zn 0.53972 0.21006 0.94551 1.00000
Br1 Br 0.99021 0.37278 0.22438 1.00000
Br2 Br 0.48841 0.54449 0.96657 1.00000
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