YPa(NbN2)2
Alexandria ALEXAlex-ID: agm042016181 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_47_spg10
PaNbN2 YNbN2
2024-10-14 22:48:06.745555
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042016181).
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
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# CIF generated by HEAS from Alexandria entry agm042016181
data_agm042016181
_cell_length_a 3.33512
_cell_length_b 5.63712
_cell_length_c 5.75086
_cell_angle_alpha 70.51355
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 101.92584
_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 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.00000 0.50000 0.00000 1.00000
N1 N 0.50000 0.73412 0.75625 1.00000
N2 N 0.50000 0.26588 0.24375 1.00000
N3 N 0.00000 0.26792 0.74212 1.00000
N4 N 0.00000 0.73208 0.25788 1.00000
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