BaBi2O5
Alexandria ALEXAlex-ID: agm003477239 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_62_spg140
Ba(BiO3)2 BaBiO3 Bi2O3
2022-02-22 13:15:24.834905
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003477239).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003477239
data_agm003477239
_cell_length_a 6.51860
_cell_length_b 6.51860
_cell_length_c 7.62365
_cell_angle_alpha 115.31060
_cell_angle_beta 115.31060
_cell_angle_gamma 90.00000
_cell_volume 258.02901
_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 0.75000 0.75000 0.50000 1.00000
Ba2 Ba 0.25000 0.25000 0.50000 1.00000
Bi1 Bi 0.17353 0.32647 1.00000 1.00000
Bi2 Bi 0.67353 0.17353 0.00000 1.00000
Bi3 Bi 0.32647 0.82647 1.00000 1.00000
Bi4 Bi 0.82647 0.67353 0.00000 1.00000
O1 O 0.52859 0.73183 0.76042 1.00000
O2 O 0.76817 0.97141 0.23958 1.00000
O3 O 0.00000 0.00000 0.00000 1.00000
O4 O 0.50000 0.50000 0.00000 1.00000
O5 O 0.23183 0.02859 0.76042 1.00000
O6 O 0.73183 0.23183 0.76042 1.00000
O7 O 0.02859 0.52859 0.76042 1.00000
O8 O 0.26817 0.76817 0.23958 1.00000
O9 O 0.97141 0.47141 0.23958 1.00000
O10 O 0.47141 0.26817 0.23958 1.00000
Get direct link