Ba5Sb2TeP
Alexandria ALEXAlex-ID: agm005178451 · 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
Ba4Sb2Te BaP
2023-01-17 21:18:07.981612
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178451).
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 agm005178451
data_agm005178451
_cell_length_a 5.65479
_cell_length_b 8.38841
_cell_length_c 10.06556
_cell_angle_alpha 114.62569
_cell_angle_beta 106.31379
_cell_angle_gamma 90.00000
_cell_volume 412.79074
_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 0.63926 0.88589 0.27852 1.00000
Ba2 Ba 0.36074 0.11411 0.72148 1.00000
Ba3 Ba 0.36074 0.60737 0.72148 1.00000
Ba4 Ba 0.63926 0.39263 0.27852 1.00000
Ba5 Ba 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.19761 0.19761 0.39522 1.00000
Sb2 Sb 0.80239 0.80239 0.60478 1.00000
Te1 Te 0.00000 0.50000 0.00000 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
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