PrTh(WN3)2
Alexandria ALEXAlex-ID: agm017191263 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_307_spg15
PrWN3 W2N3 Th3WN6
2025-03-12 02:55:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017191263).
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 agm017191263
data_agm017191263
_cell_length_a 7.39195
_cell_length_b 7.39195
_cell_length_c 6.45757
_cell_angle_alpha 75.23740
_cell_angle_beta 104.76260
_cell_angle_gamma 95.18304
_cell_volume 329.81519
_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 0.69230 0.69230 0.25000 1.00000
Pr2 Pr 0.30770 0.30770 0.75000 1.00000
Th1 Th 0.09669 0.09669 0.25000 1.00000
Th2 Th 0.90331 0.90331 0.75000 1.00000
W1 W 0.20755 0.61871 0.25582 1.00000
W2 W 0.61871 0.20755 0.24418 1.00000
W3 W 0.79245 0.38129 0.74418 1.00000
W4 W 0.38129 0.79245 0.75582 1.00000
N1 N 0.00834 0.78581 0.14913 1.00000
N2 N 0.78581 0.00834 0.35087 1.00000
N3 N 0.99166 0.21419 0.85087 1.00000
N4 N 0.21419 0.99166 0.64913 1.00000
N5 N 0.12057 0.37803 0.35183 1.00000
N6 N 0.37803 0.12057 0.14817 1.00000
N7 N 0.87943 0.62197 0.64817 1.00000
N8 N 0.62197 0.87943 0.85183 1.00000
N9 N 0.34026 0.63557 0.02750 1.00000
N10 N 0.63557 0.34026 0.47250 1.00000
N11 N 0.65974 0.36443 0.97250 1.00000
N12 N 0.36443 0.65974 0.52750 1.00000
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