Zr2I4Br
Alexandria ALEXAlex-ID: agm005999538 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2080_spg43
ZrI2 ZrBr2 ZrI3
2023-09-03 08:05:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999538).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005999538
data_agm005999538
_cell_length_a 7.59715
_cell_length_b 7.59693
_cell_length_c 11.44625
_cell_angle_alpha 112.87090
_cell_angle_beta 112.86871
_cell_angle_gamma 80.15892
_cell_volume 560.68681
_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 0.81711 0.56876 0.82252 1.00000
I2 I 0.56256 0.15300 0.87100 1.00000
I3 I 0.74604 0.99462 0.17738 1.00000
I4 I 0.40345 0.31283 0.37119 1.00000
I5 I 0.94166 0.03196 0.62910 1.00000
I6 I 0.28208 0.69182 0.12894 1.00000
I7 I 0.81904 0.56715 0.32224 1.00000
I8 I 0.24451 0.49605 0.67740 1.00000
Br1 Br 0.40226 0.90218 0.49992 1.00000
Br2 Br 0.15225 0.15259 0.00016 1.00000
Zr1 Zr 0.61526 0.94593 0.37173 1.00000
Zr2 Zr 0.57432 0.24336 0.62838 1.00000
Zr3 Zr 0.19597 0.36524 0.87173 1.00000
Zr4 Zr 0.49351 0.32451 0.12832 1.00000
获取直接链接