YZr4Nb3
Alexandria ALEXAlex-ID: agm048690486 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_359_spg31
ZrNb17 Y Zr
2024-10-23 00:50:58.117305
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048690486).
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 agm048690486
data_agm048690486
_cell_length_a 4.85235
_cell_length_b 7.12683
_cell_length_c 10.03734
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 347.10984
_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 0.50000 0.60249 0.50000 1.00000
Y2 Y 0.00000 0.39751 0.00000 1.00000
Zr1 Zr 0.00000 0.89050 0.50000 1.00000
Zr2 Zr 0.00000 0.33977 0.50000 1.00000
Zr3 Zr 0.00000 0.12414 0.76428 1.00000
Zr4 Zr 0.50000 0.87586 0.73572 1.00000
Zr5 Zr 0.50000 0.66023 0.00000 1.00000
Zr6 Zr 0.50000 0.10950 0.00000 1.00000
Zr7 Zr 0.50000 0.87586 0.26428 1.00000
Zr8 Zr 0.00000 0.12414 0.23572 1.00000
Nb1 Nb 0.50000 0.14894 0.50000 1.00000
Nb2 Nb 0.00000 0.62022 0.74447 1.00000
Nb3 Nb 0.50000 0.37978 0.75553 1.00000
Nb4 Nb 0.00000 0.85106 0.00000 1.00000
Nb5 Nb 0.50000 0.37978 0.24447 1.00000
Nb6 Nb 0.00000 0.62022 0.25553 1.00000
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