Zr2Ti5Ir
Alexandria ALEXAlex-ID: agm012933763 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_138_spg55
Zr2Ti3Ir Ti
2024-06-28 02:04:11.325026
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012933763).
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 agm012933763
data_agm012933763
_cell_length_a 3.16944
_cell_length_b 7.02275
_cell_length_c 13.03807
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 290.20365
_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
Zr1 Zr 0.00000 0.23533 0.62322 1.00000
Zr2 Zr 0.00000 0.76467 0.37678 1.00000
Zr3 Zr 0.00000 0.26467 0.12322 1.00000
Zr4 Zr 0.00000 0.73533 0.87678 1.00000
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
Ti3 Ti 0.50000 0.51019 0.73352 1.00000
Ti4 Ti 0.50000 0.48981 0.26648 1.00000
Ti5 Ti 0.50000 0.98981 0.23352 1.00000
Ti6 Ti 0.50000 0.01019 0.76648 1.00000
Ti7 Ti 0.00000 0.27513 0.88002 1.00000
Ti8 Ti 0.00000 0.72487 0.11998 1.00000
Ti9 Ti 0.00000 0.22487 0.38002 1.00000
Ti10 Ti 0.00000 0.77513 0.61998 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.50000 0.50000 0.00000 1.00000
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