Ba2Ti2Ir3
Alexandria ALEXAlex-ID: agm010017698 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_43_spg166
Ti9Ir11 Ti3Ir5 Ba6Ir
2024-03-08 08:44:57.559049
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010017698).
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 agm010017698
data_agm010017698
_cell_length_a 11.89713
_cell_length_b 11.89713
_cell_length_c 11.89713
_cell_angle_alpha 21.22628
_cell_angle_beta 21.22628
_cell_angle_gamma 21.22628
_cell_volume 193.34686
_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 0.89556 0.89556 0.89556 1.00000
Ba2 Ba 0.10444 0.10444 0.10444 1.00000
Ti1 Ti 0.63880 0.63880 0.63880 1.00000
Ti2 Ti 0.36120 0.36120 0.36120 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.71167 0.71167 0.71167 1.00000
Ir3 Ir 0.28833 0.28833 0.28833 1.00000
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