Ba5Ir
Alexandria ALEXAlex-ID: agm005476830 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_166_spg65
Ba6Ir BaIr
2023-03-18 06:36:39.824111
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005476830).
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 agm005476830
data_agm005476830
_cell_length_a 10.47947
_cell_length_b 10.47947
_cell_length_c 6.57654
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 155.45168
_cell_volume 300.05829
_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 0.33382 0.66618 0.50000 1.00000
Ba2 Ba 0.10320 0.89680 0.00000 1.00000
Ba3 Ba 0.00000 0.00000 0.50000 1.00000
Ba4 Ba 0.89680 0.10320 0.00000 1.00000
Ba5 Ba 0.66618 0.33382 0.50000 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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