BaCaBiI
Alexandria ALEXAlex-ID: agm005201646 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1526_spg166
Ca5Bi3 Ca16Bi11 Ba3BiI3
2022-08-07 12:48:28.401545
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005201646).
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 agm005201646
data_agm005201646
_cell_length_a 5.28220
_cell_length_b 5.28220
_cell_length_c 15.72673
_cell_angle_alpha 80.33211
_cell_angle_beta 80.33211
_cell_angle_gamma 60.00000
_cell_volume 372.79971
_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 0.59367 0.59367 0.21900 1.00000
Ba2 Ba 0.40633 0.40633 0.78100 1.00000
Ca1 Ca 0.80822 0.80822 0.57534 1.00000
Ca2 Ca 0.19178 0.19178 0.42466 1.00000
Bi1 Bi 0.11998 0.11998 0.64005 1.00000
Bi2 Bi 0.88002 0.88002 0.35995 1.00000
I1 I 0.70351 0.70351 0.88946 1.00000
I2 I 0.29649 0.29649 0.11054 1.00000
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