Y5(Zr2Ti)2
Alexandria ALEXAlex-ID: agm012229062 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_442_spg12
Y Zr Ti
2024-07-14 01:46:06.101203
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012229062).
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 agm012229062
data_agm012229062
_cell_length_a 5.91978
_cell_length_b 6.32641
_cell_length_c 8.13582
_cell_angle_alpha 71.09988
_cell_angle_beta 83.32965
_cell_angle_gamma 83.45489
_cell_volume 285.36807
_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
Y1 Y 0.36475 0.17060 0.09332 1.00000
Y2 Y 0.63525 0.82940 0.90668 1.00000
Y3 Y 0.50000 0.00000 0.50000 1.00000
Y4 Y 0.04278 0.67698 0.62344 1.00000
Y5 Y 0.95722 0.32302 0.37656 1.00000
Zr1 Zr 0.56388 0.41135 0.69493 1.00000
Zr2 Zr 0.43612 0.58865 0.30507 1.00000
Zr3 Zr 0.07746 0.11454 0.79493 1.00000
Zr4 Zr 0.92254 0.88546 0.20507 1.00000
Ti1 Ti 0.16134 0.64251 0.99808 1.00000
Ti2 Ti 0.83866 0.35749 0.00192 1.00000
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