IBrO
Alexandria ALEXAlex-ID: agm005676155 · 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
ABC_11055_spg43
IBr Br I2O5
2023-06-18 06:05:57.096904
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676155).
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 agm005676155
data_agm005676155
_cell_length_a 10.97248
_cell_length_b 10.97243
_cell_length_c 7.92115
_cell_angle_alpha 124.33908
_cell_angle_beta 124.33968
_cell_angle_gamma 100.69305
_cell_volume 438.15263
_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 0.92753 0.92265 0.42453 1.00000
I2 I 0.25301 0.74813 0.07547 1.00000
I3 I 0.49813 0.50301 0.57547 1.00000
I4 I 0.67266 0.17753 0.92453 1.00000
Br1 Br 0.04006 0.30296 0.38012 1.00000
Br2 Br 0.05296 0.29006 0.88011 1.00000
Br3 Br 0.40995 0.17284 0.11988 1.00000
Br4 Br 0.92284 0.65994 0.61988 1.00000
O1 O 0.63817 0.79289 0.04192 1.00000
O2 O 0.34624 0.00097 0.45808 1.00000
O3 O 0.54290 0.88817 0.54192 1.00000
O4 O 0.75097 0.59625 0.95808 1.00000
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