ZnIBr2
Alexandria ALEXAlex-ID: agm002031925 · 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
ABC2_6800_spg1
I ZnBr2
2021-11-19 05:15:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002031925).
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 agm002031925
data_agm002031925
_cell_length_a 6.10732
_cell_length_b 6.78962
_cell_length_c 9.22487
_cell_angle_alpha 89.36931
_cell_angle_beta 70.84119
_cell_angle_gamma 63.50026
_cell_volume 319.19549
_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 0.25204 0.99313 0.95809 1.00000
I2 I 0.33398 0.63024 0.13071 1.00000
Zn1 Zn 0.25000 0.82746 0.70004 1.00000
Zn2 Zn 0.03556 0.41632 0.53977 1.00000
Br1 Br 0.66610 0.70442 0.48221 1.00000
Br2 Br 0.91313 0.12214 0.62155 1.00000
Br3 Br 0.10744 0.54120 0.76184 1.00000
Br4 Br 0.42259 0.27405 0.30393 1.00000
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