Na(BIr)3
Alexandria ALEXAlex-ID: agm005909166 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_297_spg148
Na(BIr)2 Na(BIr)4
2023-08-04 16:47:04.065079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005909166).
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 agm005909166
data_agm005909166
_cell_length_a 5.90795
_cell_length_b 5.90919
_cell_length_c 7.95330
_cell_angle_alpha 68.18272
_cell_angle_beta 68.17359
_cell_angle_gamma 60.00477
_cell_volume 217.19178
_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 0.66256 0.66260 0.01227 1.00000
Na2 Na 0.33744 0.33740 0.98773 1.00000
B1 B 0.50869 0.75798 0.68896 1.00000
B2 B 0.75801 0.04433 0.68893 1.00000
B3 B 0.04428 0.50864 0.68899 1.00000
B4 B 0.95572 0.49136 0.31101 1.00000
B5 B 0.24199 0.95567 0.31107 1.00000
B6 B 0.49131 0.24202 0.31104 1.00000
Ir1 Ir 0.19517 0.59738 0.36565 1.00000
Ir2 Ir 0.84186 0.19516 0.36559 1.00000
Ir3 Ir 0.59749 0.84194 0.36552 1.00000
Ir4 Ir 0.40251 0.15806 0.63448 1.00000
Ir5 Ir 0.15814 0.80484 0.63441 1.00000
Ir6 Ir 0.80483 0.40262 0.63435 1.00000
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