NaIrBr6
Alexandria ALEXAlex-ID: agm003762986 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_206_spg148
IrBr3 Br NaBr
2022-04-20 04:38:13.701387
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003762986).
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
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# CIF generated by HEAS from Alexandria entry agm003762986
data_agm003762986
_cell_length_a 6.76833
_cell_length_b 6.77261
_cell_length_c 7.07526
_cell_angle_alpha 61.46609
_cell_angle_beta 61.48676
_cell_angle_gamma 60.03907
_cell_volume 234.38958
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.03040 0.40358 0.76408 1.00000
Br2 Br 0.80129 0.03052 0.76402 1.00000
Br3 Br 0.59659 0.19788 0.23626 1.00000
Br4 Br 0.19871 0.96948 0.23598 1.00000
Br5 Br 0.96960 0.59642 0.23592 1.00000
Br6 Br 0.40341 0.80212 0.76374 1.00000
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