PrY2(Ti2Nb)3
Alexandria ALEXAlex-ID: agm033449607 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_48_spg12
PrY2 Ti TiNb7
2024-10-22 22:39:20.538449
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033449607).
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 agm033449607
data_agm033449607
_cell_length_a 5.81069
_cell_length_b 5.81069
_cell_length_c 10.32125
_cell_angle_alpha 71.90634
_cell_angle_beta 71.90634
_cell_angle_gamma 49.69910
_cell_volume 249.72589
_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
Pr1 Pr 0.16206 0.16206 0.23817 1.00000
Y1 Y 0.85475 0.85475 0.15994 1.00000
Y2 Y 0.54657 0.54657 0.13557 1.00000
Ti1 Ti 0.80258 0.80258 0.87351 1.00000
Ti2 Ti 0.90011 0.90011 0.47024 1.00000
Ti3 Ti 0.59328 0.59328 0.45932 1.00000
Ti4 Ti 0.11506 0.11506 0.89776 1.00000
Ti5 Ti 0.43093 0.43093 0.90169 1.00000
Ti6 Ti 0.28204 0.28204 0.45791 1.00000
Nb1 Nb 0.03095 0.03095 0.66648 1.00000
Nb2 Nb 0.35425 0.35425 0.67901 1.00000
Nb3 Nb 0.67745 0.67745 0.68515 1.00000
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