Ba4La5
Alexandria ALEXAlex-ID: agm005502978 · 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_52_spg139
La Ba
2023-03-19 12:04:11.916806
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502978).
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 agm005502978
data_agm005502978
_cell_length_a 8.97353
_cell_length_b 8.97353
_cell_length_c 8.97353
_cell_angle_alpha 95.63067
_cell_angle_beta 95.63067
_cell_angle_gamma 143.49151
_cell_volume 408.26266
_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 0.32028 0.00000 0.32028 1.00000
Ba2 Ba 0.67972 0.00000 0.67972 1.00000
Ba3 Ba 0.00000 0.67972 0.67972 1.00000
Ba4 Ba 0.00000 0.32028 0.32028 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
La2 La 0.35035 0.64965 0.00000 1.00000
La3 La 0.64965 0.35035 0.00000 1.00000
La4 La 0.64965 0.64965 0.29929 1.00000
La5 La 0.35035 0.35035 0.70071 1.00000
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