Y2FeN3
Alexandria ALEXAlex-ID: agm005226717 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_111_spg15
FeN YN
2023-05-09 20:20:03.767285
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226717).
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 agm005226717
data_agm005226717
_cell_length_a 5.87087
_cell_length_b 5.87087
_cell_length_c 11.37057
_cell_angle_alpha 88.43813
_cell_angle_beta 88.43813
_cell_angle_gamma 128.81228
_cell_volume 304.76951
_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 0.97430 0.56013 0.35262 1.00000
Y2 Y 0.43987 0.02570 0.14738 1.00000
Y3 Y 0.02570 0.43987 0.64738 1.00000
Y4 Y 0.56013 0.97430 0.85262 1.00000
Y5 Y 0.13625 0.34522 0.06367 1.00000
Y6 Y 0.65478 0.86375 0.43633 1.00000
Y7 Y 0.86375 0.65478 0.93633 1.00000
Y8 Y 0.34522 0.13625 0.56367 1.00000
Fe1 Fe 0.71846 0.71083 0.17596 1.00000
Fe2 Fe 0.28917 0.28154 0.32404 1.00000
Fe3 Fe 0.28154 0.28917 0.82404 1.00000
Fe4 Fe 0.71083 0.71846 0.67596 1.00000
N1 N 0.38453 0.61547 0.25000 1.00000
N2 N 0.61547 0.38453 0.75000 1.00000
N3 N 0.89192 0.52425 0.13196 1.00000
N4 N 0.47575 0.10808 0.36804 1.00000
N5 N 0.10808 0.47575 0.86804 1.00000
N6 N 0.52425 0.89192 0.63196 1.00000
N7 N 0.85493 0.65736 0.53320 1.00000
N8 N 0.34264 0.14507 0.96680 1.00000
N9 N 0.14507 0.34264 0.46680 1.00000
N10 N 0.65736 0.85493 0.03320 1.00000
N11 N 0.00324 0.99676 0.25000 1.00000
N12 N 0.99676 0.00324 0.75000 1.00000
