Ta2TiIr3
Alexandria ALEXAlex-ID: agm005706035 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_906_spg65
TaTi5Ir6 TaIr
2023-08-29 22:57:07.187635
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706035).
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 agm005706035
data_agm005706035
_cell_length_a 4.11955
_cell_length_b 6.48605
_cell_length_c 7.48479
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00006
_cell_angle_gamma 71.52852
_cell_volume 189.68720
_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
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.00000 0.50000 1.00000
Ta3 Ta 0.33368 0.33244 0.50000 1.00000
Ta4 Ta 0.66632 0.66756 0.50000 1.00000
Ti1 Ti 0.33057 0.33900 1.00000 1.00000
Ti2 Ti 0.66943 0.66100 0.00000 1.00000
Ir1 Ir 0.83301 0.33406 0.76076 1.00000
Ir2 Ir 0.49999 1.00000 0.23909 1.00000
Ir3 Ir 0.16699 0.66594 0.23924 1.00000
Ir4 Ir 0.83299 0.33406 0.23924 1.00000
Ir5 Ir 0.16701 0.66594 0.76076 1.00000
Ir6 Ir 0.50001 0.00000 0.76091 1.00000
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