I2Br2Cl
Alexandria ALEXAlex-ID: agm005897028 · 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
AB2C2_2586_spg2
IBrCl IBr
2023-08-03 16:17:18.310131
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005897028).
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 agm005897028
data_agm005897028
_cell_length_a 6.59062
_cell_length_b 7.51249
_cell_length_c 10.72707
_cell_angle_alpha 105.04039
_cell_angle_beta 68.57553
_cell_angle_gamma 92.31121
_cell_volume 476.60379
_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 0.92383 0.86844 0.73454 1.00000
I2 I 0.53234 0.59561 0.77164 1.00000
I3 I 0.07617 0.13156 0.26546 1.00000
I4 I 0.46766 0.40439 0.22836 1.00000
Br1 Br 0.70200 0.16628 0.95044 1.00000
Br2 Br 0.81283 0.31618 0.53102 1.00000
Br3 Br 0.29800 0.83372 0.04956 1.00000
Br4 Br 0.18717 0.68382 0.46898 1.00000
Cl1 Cl 0.76841 0.60413 0.20070 1.00000
Cl2 Cl 0.23159 0.39587 0.79930 1.00000
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