NdY2TaN4
Alexandria ALEXAlex-ID: agm004776989 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_403_spg63
NdTaN2 YN
2022-07-18 13:28:24.914011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004776989).
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 agm004776989
data_agm004776989
_cell_length_a 3.41662
_cell_length_b 6.24541
_cell_length_c 12.15970
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.87448
_cell_volume 249.57078
_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
Nd1 Nd 0.10078 0.20157 0.75000 1.00000
Nd2 Nd 0.89922 0.79843 0.25000 1.00000
Y1 Y 0.37037 0.74074 0.53392 1.00000
Y2 Y 0.62963 0.25926 0.03392 1.00000
Y3 Y 0.62963 0.25926 0.46608 1.00000
Y4 Y 0.37037 0.74074 0.96608 1.00000
Ta1 Ta 0.83941 0.67883 0.75000 1.00000
Ta2 Ta 0.16059 0.32117 0.25000 1.00000
N1 N 0.25934 0.51867 0.12262 1.00000
N2 N 0.74066 0.48133 0.62262 1.00000
N3 N 0.74066 0.48133 0.87738 1.00000
N4 N 0.25934 0.51867 0.37738 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.44099 0.88198 0.75000 1.00000
N8 N 0.55901 0.11802 0.25000 1.00000
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