Y3ZrN4
Alexandria ALEXAlex-ID: agm057477451 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_13_spg13
Y2ZrN3 Y5ZrN6
2024-12-28 06:59:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm057477451).
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 agm057477451
data_agm057477451
_cell_length_a 5.91854
_cell_length_b 6.82991
_cell_length_c 5.90160
_cell_angle_alpha 90.00000
_cell_angle_beta 109.48797
_cell_angle_gamma 90.00000
_cell_volume 224.89417
_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 0.62552 0.25000 1.00000
Y2 Y 0.50000 0.37448 0.75000 1.00000
Y3 Y 0.00000 0.37396 0.25000 1.00000
Y4 Y 0.00000 0.87601 0.25000 1.00000
Y5 Y 0.00000 0.62604 0.75000 1.00000
Y6 Y 0.00000 0.12399 0.75000 1.00000
Zr1 Zr 0.50000 0.12490 0.25000 1.00000
Zr2 Zr 0.50000 0.87510 0.75000 1.00000
N1 N 0.74295 0.36507 0.49082 1.00000
N2 N 0.73542 0.11771 0.00152 1.00000
N3 N 0.74295 0.63493 0.99082 1.00000
N4 N 0.73542 0.88229 0.50152 1.00000
N5 N 0.26458 0.11771 0.49848 1.00000
N6 N 0.25705 0.36507 0.00918 1.00000
N7 N 0.26458 0.88229 0.99848 1.00000
N8 N 0.25705 0.63493 0.50918 1.00000
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