SrCaBiI
Alexandria ALEXAlex-ID: agm005201619 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1526_spg166
Ca8Bi5I Sr8Bi5I Sr3BiI3
2022-07-10 10:10:25.030713
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005201619).
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 agm005201619
data_agm005201619
_cell_length_a 5.14159
_cell_length_b 5.14159
_cell_length_c 15.47093
_cell_angle_alpha 80.43482
_cell_angle_beta 80.43482
_cell_angle_gamma 60.00000
_cell_volume 347.61373
_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
Sr1 Sr 0.59247 0.59247 0.22259 1.00000
Sr2 Sr 0.40753 0.40753 0.77741 1.00000
Ca1 Ca 0.80770 0.80770 0.57689 1.00000
Ca2 Ca 0.19230 0.19230 0.42311 1.00000
Bi1 Bi 0.11825 0.11825 0.64526 1.00000
Bi2 Bi 0.88175 0.88175 0.35474 1.00000
I1 I 0.70628 0.70628 0.88115 1.00000
I2 I 0.29372 0.29372 0.11885 1.00000
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