BaSb5
Alexandria ALEXAlex-ID: agm005469737 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_321_spg8
BaSb3 Sb
2023-03-21 19:33:03.717314
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005469737).
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
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# CIF generated by HEAS from Alexandria entry agm005469737
data_agm005469737
_cell_length_a 6.58369
_cell_length_b 6.58369
_cell_length_c 7.58196
_cell_angle_alpha 77.69088
_cell_angle_beta 77.69088
_cell_angle_gamma 36.95506
_cell_volume 192.51908
_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 0.95244 0.95244 0.02393 1.00000
Sb1 Sb 0.33305 0.33305 0.43729 1.00000
Sb2 Sb 0.67750 0.67750 0.69102 1.00000
Sb3 Sb 0.63473 0.63473 0.23429 1.00000
Sb4 Sb 0.99609 0.99609 0.50486 1.00000
Sb5 Sb 0.23952 0.23952 0.94193 1.00000
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