Pr2ZrN3
Alexandria ALEXAlex-ID: agm034980131 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
PrZrN2 PrN
2025-04-15 07:40:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034980131).
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 agm034980131
data_agm034980131
_cell_length_a 11.66642
_cell_length_b 11.12644
_cell_length_c 6.12414
_cell_angle_alpha 79.34500
_cell_angle_beta 69.59827
_cell_angle_gamma 31.05673
_cell_volume 373.59303
_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
Pr1 Pr 0.00019 0.00019 0.49981 1.00000
Pr2 Pr 0.41679 0.41679 0.58321 1.00000
Pr3 Pr 0.83321 0.83321 0.66679 1.00000
Pr4 Pr 0.24981 0.24981 0.75019 1.00000
Pr5 Pr 0.75019 0.75019 0.24981 1.00000
Pr6 Pr 0.66679 0.66679 0.83321 1.00000
Pr7 Pr 0.58321 0.58321 0.41679 1.00000
Pr8 Pr 0.49981 0.49981 0.00019 1.00000
Zr1 Zr 0.91709 0.91709 0.08291 1.00000
Zr2 Zr 0.33291 0.33291 0.16709 1.00000
Zr3 Zr 0.16709 0.16709 0.33291 1.00000
Zr4 Zr 0.08291 0.08291 0.91709 1.00000
N1 N 0.66108 0.16130 0.86616 1.00000
N2 N 0.16130 0.66108 0.31147 1.00000
N3 N 0.58892 0.08870 0.38384 1.00000
N4 N 0.08870 0.58892 0.93853 1.00000
N5 N 0.46742 0.03258 0.03258 1.00000
N6 N 0.03258 0.46742 0.46742 1.00000
N7 N 0.93853 0.38384 0.08870 1.00000
N8 N 0.38384 0.93853 0.58892 1.00000
N9 N 0.31147 0.86616 0.16130 1.00000
N10 N 0.86616 0.31147 0.66108 1.00000
N11 N 0.78258 0.21742 0.21742 1.00000
N12 N 0.21742 0.78258 0.78258 1.00000
