DyZr4Nb3N8
Alexandria ALEXAlex-ID: agm044347106 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
DyZr4N5 NbN
2024-08-15 02:11:59.697769
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044347106).
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 agm044347106
data_agm044347106
_cell_length_a 6.46573
_cell_length_b 6.46573
_cell_length_c 6.46573
_cell_angle_alpha 60.26044
_cell_angle_beta 60.26044
_cell_angle_gamma 60.26044
_cell_volume 192.26034
_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
Dy1 Dy 0.50000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.00000 0.50000 0.50000 1.00000
Zr3 Zr 0.50000 0.00000 0.50000 1.00000
Zr4 Zr 0.50000 0.50000 0.00000 1.00000
Nb1 Nb 0.00000 0.50000 0.00000 1.00000
Nb2 Nb 0.00000 0.00000 0.50000 1.00000
Nb3 Nb 0.50000 0.00000 0.00000 1.00000
N1 N 0.75496 0.75496 0.24381 1.00000
N2 N 0.75496 0.24381 0.75496 1.00000
N3 N 0.75080 0.75080 0.75080 1.00000
N4 N 0.24381 0.75496 0.75496 1.00000
N5 N 0.75619 0.24504 0.24504 1.00000
N6 N 0.24920 0.24920 0.24920 1.00000
N7 N 0.24504 0.75619 0.24504 1.00000
N8 N 0.24504 0.24504 0.75619 1.00000
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