HfNb(PN3)2
Alexandria ALEXAlex-ID: agm017691341 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_83_spg5
Nb5N6 HfPN3 N2 P3N5
2025-01-18 15:29:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017691341).
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
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# CIF generated by HEAS from Alexandria entry agm017691341
data_agm017691341
_cell_length_a 6.78686
_cell_length_b 6.78686
_cell_length_c 5.46726
_cell_angle_alpha 74.35239
_cell_angle_beta 105.64761
_cell_angle_gamma 97.65959
_cell_volume 233.01100
_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 0.60537 0.60537 0.75000 1.00000
Hf2 Hf 0.39463 0.39463 0.25000 1.00000
Nb1 Nb 0.20862 0.20862 0.75000 1.00000
Nb2 Nb 0.79138 0.79138 0.25000 1.00000
P1 P 0.87354 0.29383 0.29383 1.00000
P2 P 0.29383 0.87354 0.20617 1.00000
P3 P 0.12646 0.70617 0.70617 1.00000
P4 P 0.70617 0.12646 0.79383 1.00000
N1 N 0.63908 0.88257 0.84789 1.00000
N2 N 0.88257 0.63908 0.65211 1.00000
N3 N 0.36092 0.11743 0.15211 1.00000
N4 N 0.11743 0.36092 0.34789 1.00000
N5 N 0.82122 0.12806 0.10479 1.00000
N6 N 0.12806 0.82122 0.39521 1.00000
N7 N 0.17878 0.87194 0.89521 1.00000
N8 N 0.87194 0.17878 0.60479 1.00000
N9 N 0.52439 0.28579 0.66522 1.00000
N10 N 0.28579 0.52439 0.83478 1.00000
N11 N 0.47561 0.71421 0.33478 1.00000
N12 N 0.71421 0.47561 0.16522 1.00000
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