Bi7IrBr12
Alexandria ALEXAlex-ID: agm005774261 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_6_spg148
Bi3Ir BiBr3
2023-07-15 12:04:02.624029
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774261).
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 agm005774261
data_agm005774261
_cell_length_a 10.70777
_cell_length_b 9.99949
_cell_length_c 9.99949
_cell_angle_alpha 107.99215
_cell_angle_beta 110.91262
_cell_angle_gamma 110.91263
_cell_volume 809.08797
_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
Bi1 Bi 0.08600 0.78837 0.05035 1.00000
Bi2 Bi 0.96434 0.05035 0.26197 1.00000
Bi3 Bi 0.70237 0.73803 0.78837 1.00000
Bi4 Bi 0.50000 0.00000 0.00000 1.00000
Bi5 Bi 0.29763 0.26197 0.21163 1.00000
Bi6 Bi 0.03566 0.94965 0.73803 1.00000
Bi7 Bi 0.91400 0.21163 0.94965 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.22535 0.50912 0.17658 1.00000
Br2 Br 0.95123 0.17658 0.66746 1.00000
Br3 Br 0.60240 0.77848 0.05445 1.00000
Br4 Br 0.45205 0.05445 0.27597 1.00000
Br5 Br 0.28377 0.33254 0.50912 1.00000
Br6 Br 0.17609 0.72403 0.77848 1.00000
Br7 Br 0.82391 0.27597 0.22152 1.00000
Br8 Br 0.71623 0.66746 0.49088 1.00000
Br9 Br 0.54795 0.94555 0.72403 1.00000
Br10 Br 0.39760 0.22152 0.94555 1.00000
Br11 Br 0.04877 0.82342 0.33254 1.00000
Br12 Br 0.77465 0.49088 0.82342 1.00000
