Ba2In2O5
Alexandria ALEXAlex-ID: agm005502525 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_191_spg1
Ba2In2O5
2023-03-19 14:55:46.634701
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502525).
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 agm005502525
data_agm005502525
_cell_length_a 5.87547
_cell_length_b 5.87551
_cell_length_c 6.29761
_cell_angle_alpha 117.81056
_cell_angle_beta 117.81235
_cell_angle_gamma 90.00107
_cell_volume 163.35997
_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 0.25284 0.75373 0.50380 1.00000
Ba2 Ba 0.75288 0.25368 0.50381 1.00000
In1 In 0.03104 0.03191 0.06022 1.00000
In2 In 0.47469 0.47555 0.94744 1.00000
O1 O 0.79608 0.35166 0.14497 1.00000
O2 O 0.25268 0.25354 0.50382 1.00000
O3 O 0.70957 0.71043 0.86258 1.00000
O4 O 0.35077 0.79693 0.14494 1.00000
O5 O 0.15499 0.15583 0.86279 1.00000
