Ba3BiO6
Alexandria ALEXAlex-ID: agm002298586 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_7_spg12
Ba4Bi2O9 BaO3 BaO
2018-10-15 08:12:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298586).
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 agm002298586
data_agm002298586
_cell_length_a 6.40543
_cell_length_b 6.40700
_cell_length_c 6.40848
_cell_angle_alpha 62.00812
_cell_angle_beta 62.00489
_cell_angle_gamma 62.00901
_cell_volume 194.31947
_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
Bi1 Bi 0.49999 0.49999 0.49999 1.00000
O1 O 0.37368 0.70037 0.18006 1.00000
O2 O 0.29921 0.81977 0.62658 1.00000
O3 O 0.18018 0.37336 0.70001 1.00000
O4 O 0.81980 0.62663 0.29997 1.00000
O5 O 0.70078 0.18021 0.37340 1.00000
O6 O 0.62629 0.29961 0.81992 1.00000
Ba1 Ba 0.99999 0.99999 0.99999 1.00000
Ba2 Ba 0.73500 0.73494 0.73468 1.00000
Ba3 Ba 0.26498 0.26505 0.26530 1.00000
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