KH2IBr8
Alexandria ALEXAlex-ID: agm004907705 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_682_spg2
KIBr4 HBr Br
2023-03-28 16:29:10.040661
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004907705).
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 agm004907705
data_agm004907705
_cell_length_a 7.20590
_cell_length_b 8.21776
_cell_length_c 9.19107
_cell_angle_alpha 108.08546
_cell_angle_beta 92.39701
_cell_angle_gamma 109.89707
_cell_volume 479.82068
_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
K1 K 0.00000 0.00000 0.50000 1.00000
H1 H 0.57862 0.42012 0.71162 1.00000
H2 H 0.42138 0.57988 0.28838 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.21161 0.89724 0.18002 1.00000
Br2 Br 0.62859 0.62861 0.98588 1.00000
Br3 Br 0.89321 0.19704 0.25342 1.00000
Br4 Br 0.78839 0.10276 0.81998 1.00000
Br5 Br 0.37141 0.37139 0.01412 1.00000
Br6 Br 0.10679 0.80296 0.74658 1.00000
Br7 Br 0.47733 0.72059 0.44173 1.00000
Br8 Br 0.52267 0.27941 0.55827 1.00000
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