Ba2Ta3
Alexandria ALEXAlex-ID: agm005507533 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_543_spg43
Ta Ba
2023-03-19 16:48:04.818407
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507533).
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 agm005507533
data_agm005507533
_cell_length_a 9.92303
_cell_length_b 9.21384
_cell_length_c 6.20962
_cell_angle_alpha 77.38683
_cell_angle_beta 64.97476
_cell_angle_gamma 37.63841
_cell_volume 307.10229
_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 0.39150 0.50360 0.29540 1.00000
Ba2 Ba 0.80950 0.29540 0.50360 1.00000
Ba3 Ba 0.74640 0.85850 0.44050 1.00000
Ba4 Ba 0.95460 0.44050 0.85850 1.00000
Ta1 Ta 0.28862 0.45662 0.88427 1.00000
Ta2 Ta 0.37049 0.88427 0.45662 1.00000
Ta3 Ta 0.79338 0.96138 0.87951 1.00000
Ta4 Ta 0.36573 0.87951 0.96138 1.00000
Ta5 Ta 0.13989 0.86011 0.86011 1.00000
Ta6 Ta 0.38989 0.11011 0.11011 1.00000
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