Ba5BiSb2P
Alexandria ALEXAlex-ID: agm005178632 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_208_spg71
Ba5(BiSb)2 Ba5P4 Ba5Sb4
2023-01-17 21:19:50.938962
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178632).
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 agm005178632
data_agm005178632
_cell_length_a 5.69244
_cell_length_b 8.38157
_cell_length_c 10.07372
_cell_angle_alpha 114.58306
_cell_angle_beta 106.41182
_cell_angle_gamma 90.00000
_cell_volume 415.43670
_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 0.63792 0.88362 0.27584 1.00000
Ba2 Ba 0.36208 0.11638 0.72416 1.00000
Ba3 Ba 0.36208 0.60778 0.72416 1.00000
Ba4 Ba 0.63792 0.39222 0.27584 1.00000
Ba5 Ba 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.00000 0.50000 0.00000 1.00000
Sb1 Sb 0.19738 0.19738 0.39477 1.00000
Sb2 Sb 0.80262 0.80262 0.60523 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
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