Ti3Co2Ir
Alexandria ALEXAlex-ID: agm034674177 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1321_spg12
Ti3Co2Ir
2024-10-26 07:14:53.577015
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034674177).
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 agm034674177
data_agm034674177
_cell_length_a 7.43451
_cell_length_b 7.43451
_cell_length_c 7.43451
_cell_angle_alpha 146.42969
_cell_angle_beta 131.79488
_cell_angle_gamma 60.02159
_cell_volume 167.85291
_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
Ti1 Ti 0.41719 0.16351 0.25368 1.00000
Ti2 Ti 0.09017 0.83649 0.25368 1.00000
Ti3 Ti 0.58281 0.83649 0.74632 1.00000
Ti4 Ti 0.74285 0.50000 0.24285 1.00000
Ti5 Ti 0.25715 0.50000 0.75715 1.00000
Ti6 Ti 0.90983 0.16351 0.74632 1.00000
Co1 Co 0.50000 0.00000 0.50000 1.00000
Co2 Co 0.00000 0.00000 0.00000 1.00000
Co3 Co 0.66782 0.66782 0.00000 1.00000
Co4 Co 0.33218 0.33218 0.00000 1.00000
Ir1 Ir 0.16637 0.66637 0.50000 1.00000
Ir2 Ir 0.83363 0.33363 0.50000 1.00000
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