PrTa(PN3)2
Alexandria ALEXAlex-ID: agm017809265 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_307_spg15
PrP4N7 Pr2PN4 Ta3N5 P3N5
2024-12-03 12:55:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017809265).
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 agm017809265
data_agm017809265
_cell_length_a 6.72661
_cell_length_b 6.72661
_cell_length_c 5.39804
_cell_angle_alpha 79.03511
_cell_angle_beta 100.96489
_cell_angle_gamma 94.88522
_cell_volume 235.10577
_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 0.17785 0.17785 0.25000 1.00000
Pr2 Pr 0.82215 0.82215 0.75000 1.00000
Ta1 Ta 0.60950 0.60950 0.25000 1.00000
Ta2 Ta 0.39050 0.39050 0.75000 1.00000
P1 P 0.86924 0.30233 0.71878 1.00000
P2 P 0.30233 0.86924 0.78122 1.00000
P3 P 0.13076 0.69767 0.28122 1.00000
P4 P 0.69767 0.13076 0.21878 1.00000
N1 N 0.61560 0.89531 0.29407 1.00000
N2 N 0.89531 0.61560 0.20593 1.00000
N3 N 0.38440 0.10469 0.70593 1.00000
N4 N 0.10469 0.38440 0.79407 1.00000
N5 N 0.86174 0.16947 0.48477 1.00000
N6 N 0.16947 0.86174 0.01523 1.00000
N7 N 0.13826 0.83053 0.51523 1.00000
N8 N 0.83053 0.13826 0.98477 1.00000
N9 N 0.53240 0.30665 0.13475 1.00000
N10 N 0.30665 0.53240 0.36525 1.00000
N11 N 0.46760 0.69335 0.86525 1.00000
N12 N 0.69335 0.46760 0.63475 1.00000
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