Ba2LiTa2
Alexandria ALEXAlex-ID: agm005409189 · 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
AB2C2_205_spg139
Ba Li Ta
2023-03-19 10:44:48.972257
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005409189).
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
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# CIF generated by HEAS from Alexandria entry agm005409189
data_agm005409189
_cell_length_a 6.21044
_cell_length_b 6.21044
_cell_length_c 6.21044
_cell_angle_alpha 115.48046
_cell_angle_beta 115.48046
_cell_angle_gamma 98.02432
_cell_volume 179.04142
_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 0.25000 0.75000 0.50000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.36278 0.36278 0.00000 1.00000
Ta2 Ta 0.63722 0.63722 0.00000 1.00000
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