Pu2Nb3SiN6
Alexandria ALEXAlex-ID: agm044653379 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_42_spg12
PuNb2N3 PuNbN2 Nb5Si3 Si3N4
2024-10-15 03:46:42.439405
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044653379).
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 agm044653379
data_agm044653379
_cell_length_a 5.54845
_cell_length_b 5.54845
_cell_length_c 5.60162
_cell_angle_alpha 80.44024
_cell_angle_beta 80.44024
_cell_angle_gamma 119.83344
_cell_volume 141.14465
_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
Pu1 Pu 0.66555 0.33445 0.50000 1.00000
Pu2 Pu 0.33445 0.66555 0.50000 1.00000
Nb1 Nb 0.83665 0.16335 0.00000 1.00000
Nb2 Nb 0.16335 0.83665 0.00000 1.00000
Nb3 Nb 0.50000 0.50000 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.50000 1.00000
N1 N 0.63210 0.92379 0.73517 1.00000
N2 N 0.78218 0.78218 0.24291 1.00000
N3 N 0.36790 0.07621 0.26483 1.00000
N4 N 0.92379 0.63210 0.73517 1.00000
N5 N 0.21782 0.21782 0.75709 1.00000
N6 N 0.07621 0.36790 0.26483 1.00000
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