HfNp(PN3)2
Alexandria ALEXAlex-ID: agm017682477 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_13_spg15
HfPN3 NpPN3
2025-01-26 12:12:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017682477).
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 agm017682477
data_agm017682477
_cell_length_a 6.73920
_cell_length_b 6.73920
_cell_length_c 5.36506
_cell_angle_alpha 78.72339
_cell_angle_beta 101.27661
_cell_angle_gamma 94.68095
_cell_volume 234.10853
_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
Hf1 Hf 0.59907 0.59907 0.75000 1.00000
Hf2 Hf 0.40093 0.40093 0.25000 1.00000
Np1 Np 0.18354 0.18354 0.75000 1.00000
Np2 Np 0.81646 0.81646 0.25000 1.00000
P1 P 0.87718 0.29934 0.23567 1.00000
P2 P 0.29934 0.87718 0.26433 1.00000
P3 P 0.12282 0.70066 0.76433 1.00000
P4 P 0.70066 0.12282 0.73567 1.00000
N1 N 0.62936 0.89195 0.83976 1.00000
N2 N 0.89195 0.62936 0.66024 1.00000
N3 N 0.37064 0.10805 0.16024 1.00000
N4 N 0.10805 0.37064 0.33976 1.00000
N5 N 0.87587 0.17527 0.99139 1.00000
N6 N 0.17527 0.87587 0.50861 1.00000
N7 N 0.12413 0.82473 0.00861 1.00000
N8 N 0.82473 0.12413 0.49139 1.00000
N9 N 0.52392 0.28756 0.65000 1.00000
N10 N 0.28756 0.52392 0.85000 1.00000
N11 N 0.47608 0.71244 0.35000 1.00000
N12 N 0.71244 0.47608 0.15000 1.00000
Get direct link