Np3U(TaN3)2
Alexandria ALEXAlex-ID: agm044369844 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Np5TaN6 UTaN2 TaN
2025-01-21 06:37:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044369844).
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 agm044369844
data_agm044369844
_cell_length_a 5.73057
_cell_length_b 5.73057
_cell_length_c 5.79454
_cell_angle_alpha 80.49854
_cell_angle_beta 99.50146
_cell_angle_gamma 59.96521
_cell_volume 155.49070
_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
Np1 Np 0.16456 0.16456 0.50000 1.00000
Np2 Np 0.83544 0.83544 0.50000 1.00000
Np3 Np 0.50000 0.50000 0.50000 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.33308 0.33308 0.00000 1.00000
Ta2 Ta 0.66692 0.66692 0.00000 1.00000
N1 N 0.42276 0.92466 0.22486 1.00000
N2 N 0.27436 0.72564 0.77947 1.00000
N3 N 0.57724 0.07534 0.77514 1.00000
N4 N 0.07534 0.57724 0.22486 1.00000
N5 N 0.72564 0.27436 0.22053 1.00000
N6 N 0.92466 0.42276 0.77514 1.00000
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