Ba3In5Bi8
Alexandria ALEXAlex-ID: agm009507293 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C8_31_spg166
BaBi2 Bi In
2024-03-27 03:45:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009507293).
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
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# CIF generated by HEAS from Alexandria entry agm009507293
data_agm009507293
_cell_length_a 8.48326
_cell_length_b 8.48326
_cell_length_c 8.48326
_cell_angle_alpha 79.12870
_cell_angle_beta 79.12870
_cell_angle_gamma 79.12870
_cell_volume 581.32707
_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 0.00000 0.50000 0.00000 1.00000
Ba2 Ba 0.50000 0.00000 0.00000 1.00000
Ba3 Ba 0.00000 0.00000 0.50000 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.00000 0.50000 0.50000 1.00000
In3 In 0.00000 0.00000 0.00000 1.00000
In4 In 0.50000 0.00000 0.50000 1.00000
In5 In 0.50000 0.50000 0.50000 1.00000
Bi1 Bi 0.28377 0.78376 0.78376 1.00000
Bi2 Bi 0.78376 0.78376 0.28377 1.00000
Bi3 Bi 0.78376 0.28377 0.78376 1.00000
Bi4 Bi 0.29406 0.29406 0.29406 1.00000
Bi5 Bi 0.71623 0.21624 0.21624 1.00000
Bi6 Bi 0.21624 0.21624 0.71623 1.00000
Bi7 Bi 0.21624 0.71623 0.21624 1.00000
Bi8 Bi 0.70594 0.70594 0.70594 1.00000
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