Y(PaN2)2
Alexandria ALEXAlex-ID: agm003453023 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_907_spg5
Y5PaN6 Pa7N12 Pa2N3
2022-02-28 23:31:21.352926
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453023).
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 agm003453023
data_agm003453023
_cell_length_a 6.32376
_cell_length_b 6.32376
_cell_length_c 6.32376
_cell_angle_alpha 108.24196
_cell_angle_beta 111.95875
_cell_angle_gamma 108.24196
_cell_volume 194.39590
_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 0.00000 1.00000
Y2 Y 0.75000 0.50000 0.25000 1.00000
Pa1 Pa 0.87500 0.10796 0.48296 1.00000
Pa2 Pa 0.51704 0.39204 0.62500 1.00000
Pa3 Pa 0.37500 0.89204 0.76704 1.00000
Pa4 Pa 0.23296 0.60796 0.12500 1.00000
N1 N 0.13735 0.87648 0.38383 1.00000
N2 N 0.61617 0.75352 0.49265 1.00000
N3 N 0.01087 0.62352 0.75735 1.00000
N4 N 0.24265 0.25352 0.86617 1.00000
N5 N 0.61265 0.74648 0.98913 1.00000
N6 N 0.73913 0.24648 0.86265 1.00000
N7 N 0.50735 0.12352 0.26087 1.00000
N8 N 0.13383 0.37648 0.38735 1.00000
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