U2PaN3
Alexandria ALEXAlex-ID: agm005659804 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
PaN UN
2023-08-23 22:57:22.620116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659804).
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 agm005659804
data_agm005659804
_cell_length_a 4.89722
_cell_length_b 6.89870
_cell_length_c 10.44285
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99962
_cell_volume 352.80630
_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
U1 U 0.25022 0.87484 0.75057 1.00000
U2 U 0.25022 0.37484 0.74943 1.00000
U3 U 0.24990 0.87721 0.41640 1.00000
U4 U 0.24990 0.37721 0.08360 1.00000
U5 U 0.75010 0.62279 0.91640 1.00000
U6 U 0.75010 0.12279 0.58360 1.00000
U7 U 0.74978 0.62516 0.25057 1.00000
U8 U 0.74978 0.12516 0.24943 1.00000
Pa1 Pa 0.24988 0.87366 0.08303 1.00000
Pa2 Pa 0.24988 0.37366 0.41697 1.00000
Pa3 Pa 0.75012 0.62634 0.58303 1.00000
Pa4 Pa 0.75012 0.12634 0.91697 1.00000
N1 N 0.25018 0.62753 0.58431 1.00000
N2 N 0.25018 0.12753 0.91569 1.00000
N3 N 0.25013 0.62291 0.91525 1.00000
N4 N 0.25013 0.12291 0.58475 1.00000
N5 N 0.24969 0.62530 0.25081 1.00000
N6 N 0.24969 0.12530 0.24919 1.00000
N7 N 0.75031 0.87470 0.75081 1.00000
N8 N 0.75031 0.37470 0.74919 1.00000
N9 N 0.74987 0.87709 0.41525 1.00000
N10 N 0.74987 0.37709 0.08475 1.00000
N11 N 0.74982 0.87247 0.08431 1.00000
N12 N 0.74982 0.37247 0.41569 1.00000
