CrBr3
Alexandria ALEXAlex-ID: agm002145292 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_33_spg12
CrBr3
2018-05-28 17:05:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145292).
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 agm002145292
data_agm002145292
_cell_length_a 6.44157
_cell_length_b 6.44155
_cell_length_c 7.16208
_cell_angle_alpha 97.99908
_cell_angle_beta 98.00143
_cell_angle_gamma 119.99399
_cell_volume 247.21135
_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
Cr1 Cr 0.83337 0.16663 1.00000 1.00000
Cr2 Cr 0.16663 0.83337 0.00000 1.00000
Br1 Br 0.79422 0.79423 0.79040 1.00000
Br2 Br 0.20578 0.20577 0.20960 1.00000
Br3 Br 0.56453 0.92310 0.20886 1.00000
Br4 Br 0.07690 0.43548 0.79114 1.00000
Br5 Br 0.43547 0.07690 0.79114 1.00000
Br6 Br 0.92310 0.56452 0.20886 1.00000
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