BaSb
Alexandria ALEXAlex-ID: agm005496687 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_48_spg62
BaSb
2023-03-19 03:47:42.535753
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005496687).
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 agm005496687
data_agm005496687
_cell_length_a 5.11332
_cell_length_b 6.70738
_cell_length_c 9.38325
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 321.81709
_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 0.75000 0.87857 0.18682 1.00000
Ba2 Ba 0.25000 0.37857 0.31318 1.00000
Ba3 Ba 0.75000 0.62143 0.68682 1.00000
Ba4 Ba 0.25000 0.12143 0.81318 1.00000
Sb1 Sb 0.75000 0.37200 0.03224 1.00000
Sb2 Sb 0.25000 0.87200 0.46776 1.00000
Sb3 Sb 0.75000 0.12800 0.53224 1.00000
Sb4 Sb 0.25000 0.62800 0.96776 1.00000
