BaNaIr
Alexandria ALEXAlex-ID: agm005659293 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_317_spg166
Na BaIr
2023-06-19 10:53:17.086463
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659293).
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 agm005659293
data_agm005659293
_cell_length_a 4.39610
_cell_length_b 4.39670
_cell_length_c 14.40237
_cell_angle_alpha 89.97523
_cell_angle_beta 81.24397
_cell_angle_gamma 60.00052
_cell_volume 237.33695
_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
Ba1 Ba 0.06567 0.23781 0.44183 1.00000
Ba2 Ba 0.26600 0.13824 0.13973 1.00000
Na1 Na 0.56320 0.98822 0.69560 1.00000
Na2 Na 0.76681 0.38802 0.88597 1.00000
Ir1 Ir 0.83259 0.85468 0.29069 1.00000
Ir2 Ir 0.49916 0.52137 0.29088 1.00000
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