Ba4Sb2Br5
Alexandria ALEXAlex-ID: agm005681564 · 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
A2B4C5_699_spg12
BaSb BaSbBr BaBr2
2023-06-25 15:46:35.731960
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681564).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005681564
data_agm005681564
_cell_length_a 10.91923
_cell_length_b 10.91923
_cell_length_c 10.32485
_cell_angle_alpha 58.29100
_cell_angle_beta 58.29100
_cell_angle_gamma 24.69898
_cell_volume 433.58044
_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 0.33620 0.33620 0.56561 1.00000
Ba2 Ba 0.89335 0.89335 0.95954 1.00000
Ba3 Ba 0.66380 0.66380 0.43439 1.00000
Ba4 Ba 0.10665 0.10665 0.04046 1.00000
Sb1 Sb 0.47518 0.47518 0.65353 1.00000
Sb2 Sb 0.52482 0.52482 0.34647 1.00000
Br1 Br 0.74691 0.74691 0.84914 1.00000
Br2 Br 0.25309 0.25309 0.15086 1.00000
Br3 Br 0.83986 0.83986 0.33939 1.00000
Br4 Br 0.50000 0.50000 0.00000 1.00000
Br5 Br 0.16014 0.16014 0.66061 1.00000
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