CsIrBr3
Alexandria ALEXAlex-ID: agm002201445 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_0_spg221
Cs3Ir2Br9 Ir
2023-03-24 11:32:22.510046
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201445).
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 agm002201445
data_agm002201445
_cell_length_a 5.23538
_cell_length_b 5.23802
_cell_length_c 5.24217
_cell_angle_alpha 90.41223
_cell_angle_beta 90.39400
_cell_angle_gamma 90.35725
_cell_volume 143.74608
_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
Cs1 Cs 0.98530 0.99690 0.98561 1.00000
Ir1 Ir 0.52888 0.54181 0.53366 1.00000
Br1 Br 0.01623 0.49712 0.48583 1.00000
Br2 Br 0.48548 0.02869 0.48514 1.00000
Br3 Br 0.48412 0.49549 0.01977 1.00000
