BaCd2Br
Alexandria ALEXAlex-ID: agm002804113 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_185_spg122
Ba3Cd11 BaCd11 BaBr2
2016-11-02 14:59:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002804113).
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 agm002804113
data_agm002804113
_cell_length_a 9.70391
_cell_length_b 9.70391
_cell_length_c 7.55493
_cell_angle_alpha 50.04217
_cell_angle_beta 50.04217
_cell_angle_gamma 90.00000
_cell_volume 297.69010
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.25000 0.75000 0.50000 1.00000
Cd1 Cd 0.60921 0.12500 0.25000 1.00000
Cd2 Cd 0.14079 0.62500 0.25000 1.00000
Cd3 Cd 0.37500 0.39079 0.75000 1.00000
Cd4 Cd 0.87500 0.85921 0.75000 1.00000
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