ZrPaPN2
Alexandria ALEXAlex-ID: agm005010579 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1753_spg11
ZrPN3 Pa4P3N4 ZrN ZrP2
2022-07-04 17:40:39.383164
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010579).
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 agm005010579
data_agm005010579
_cell_length_a 3.94366
_cell_length_b 6.28218
_cell_length_c 7.38713
_cell_angle_alpha 109.34778
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 172.67877
_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
Zr1 Zr 0.25000 0.67753 0.42555 1.00000
Zr2 Zr 0.75000 0.32247 0.57445 1.00000
Pa1 Pa 0.25000 0.69588 0.93015 1.00000
Pa2 Pa 0.75000 0.30412 0.06985 1.00000
P1 P 0.25000 0.04448 0.75146 1.00000
P2 P 0.75000 0.95552 0.24854 1.00000
N1 N 0.75000 0.50685 0.37791 1.00000
N2 N 0.25000 0.49315 0.62209 1.00000
N3 N 0.75000 0.52122 0.88280 1.00000
N4 N 0.25000 0.47878 0.11720 1.00000
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