Ir2Br
Alexandria ALEXAlex-ID: agm005457215 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2527_spg140
IrBr3 Ir
2023-03-19 06:05:42.069137
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005457215).
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 agm005457215
data_agm005457215
_cell_length_a 5.72137
_cell_length_b 5.72137
_cell_length_c 5.72137
_cell_angle_alpha 127.46348
_cell_angle_beta 127.46348
_cell_angle_gamma 77.49579
_cell_volume 114.43929
_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
Ir1 Ir 0.18292 0.68292 0.86584 1.00000
Ir2 Ir 0.81708 0.31708 0.13416 1.00000
Ir3 Ir 0.68292 0.81708 0.50000 1.00000
Ir4 Ir 0.31708 0.18292 0.50000 1.00000
Br1 Br 0.75000 0.75000 0.00000 1.00000
Br2 Br 0.25000 0.25000 0.00000 1.00000
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