Sr2BiI
Alexandria ALEXAlex-ID: agm005667989 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9452_spg2
Sr8Bi5I Sr3BiI3
2023-07-13 14:08:15.298766
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667989).
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 agm005667989
data_agm005667989
_cell_length_a 8.57209
_cell_length_b 8.50781
_cell_length_c 10.83325
_cell_angle_alpha 104.77128
_cell_angle_beta 105.00837
_cell_angle_gamma 110.36946
_cell_volume 661.40188
_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 0.72773 0.45054 0.87379 1.00000
Sr2 Sr 0.14607 0.92326 0.87380 1.00000
Sr3 Sr 0.27227 0.54946 0.12621 1.00000
Sr4 Sr 0.85393 0.07674 0.12620 1.00000
Sr5 Sr 0.95249 0.67466 0.37639 1.00000
Sr6 Sr 0.57609 0.79827 0.62361 1.00000
Sr7 Sr 0.04751 0.32534 0.62361 1.00000
Sr8 Sr 0.42391 0.20173 0.37639 1.00000
Bi1 Bi 0.93127 0.18127 0.86254 1.00000
Bi2 Bi 0.06873 0.81873 0.13746 1.00000
Bi3 Bi 0.19387 0.44387 0.38774 1.00000
Bi4 Bi 0.80613 0.55613 0.61226 1.00000
I1 I 0.31936 0.06936 0.63871 1.00000
I2 I 0.55585 0.30585 0.11170 1.00000
I3 I 0.68064 0.93064 0.36129 1.00000
I4 I 0.44415 0.69415 0.88830 1.00000
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