BaIr5
Alexandria ALEXAlex-ID: agm005449245 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_321_spg8
BaIr Ir
2023-03-18 06:36:52.184483
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005449245).
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 agm005449245
data_agm005449245
_cell_length_a 6.28952
_cell_length_b 6.28952
_cell_length_c 6.59124
_cell_angle_alpha 81.84154
_cell_angle_beta 81.84154
_cell_angle_gamma 26.02073
_cell_volume 113.16420
_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 0.95411 0.95411 0.05921 1.00000
Ir1 Ir 0.32210 0.32210 0.56539 1.00000
Ir2 Ir 0.68699 0.68699 0.31992 1.00000
Ir3 Ir 0.64204 0.64204 0.71065 1.00000
Ir4 Ir 0.00200 0.00200 0.52211 1.00000
Ir5 Ir 0.22611 0.22611 0.98939 1.00000
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