Ba2Y3
Alexandria ALEXAlex-ID: agm005505232 · 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_55_spg43
Y Ba
2023-03-20 13:25:47.821850
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005505232).
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 agm005505232
data_agm005505232
_cell_length_a 11.13155
_cell_length_b 9.72210
_cell_length_c 7.29483
_cell_angle_alpha 80.33139
_cell_angle_beta 59.42636
_cell_angle_gamma 40.24225
_cell_volume 403.19116
_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 0.21273 0.88348 0.35788 1.00000
Ba2 Ba 0.54590 0.35788 0.88348 1.00000
Ba3 Ba 0.36652 0.03727 0.70410 1.00000
Ba4 Ba 0.89212 0.70410 0.03727 1.00000
Y1 Y 0.73981 0.45434 0.34987 1.00000
Y2 Y 0.45597 0.34987 0.45434 1.00000
Y3 Y 0.79566 0.51019 0.79403 1.00000
Y4 Y 0.90013 0.79403 0.51019 1.00000
Y5 Y 0.04558 0.95442 0.95442 1.00000
Y6 Y 0.29558 0.20442 0.20442 1.00000
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