Ba5Ta4
Alexandria ALEXAlex-ID: agm005504863 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5_4_spg139
Ta Ba
2023-03-19 11:57:01.920046
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005504863).
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 agm005504863
data_agm005504863
_cell_length_a 8.46822
_cell_length_b 8.46822
_cell_length_c 8.46822
_cell_angle_alpha 94.37982
_cell_angle_beta 94.37982
_cell_angle_gamma 147.91534
_cell_volume 309.99888
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.32673 0.67327 0.00000 1.00000
Ba3 Ba 0.67327 0.32673 0.00000 1.00000
Ba4 Ba 0.67327 0.67327 0.34654 1.00000
Ba5 Ba 0.32673 0.32673 0.65346 1.00000
Ta1 Ta 0.38950 0.00000 0.38950 1.00000
Ta2 Ta 0.61050 0.00000 0.61050 1.00000
Ta3 Ta 0.00000 0.61050 0.61050 1.00000
Ta4 Ta 0.00000 0.38950 0.38950 1.00000
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