Pu2HfN3
Alexandria ALEXAlex-ID: agm031828086 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
PuHfN2 PuN
2025-03-01 09:12:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031828086).
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 agm031828086
data_agm031828086
_cell_length_a 11.21434
_cell_length_b 10.69634
_cell_length_c 5.87923
_cell_angle_alpha 79.36302
_cell_angle_beta 69.62268
_cell_angle_gamma 31.01429
_cell_volume 331.03503
_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
Pu1 Pu 0.49902 0.49902 0.00098 1.00000
Pu2 Pu 0.91732 0.91732 0.08268 1.00000
Pu3 Pu 0.33268 0.33268 0.16732 1.00000
Pu4 Pu 0.75098 0.75098 0.24902 1.00000
Pu5 Pu 0.24902 0.24902 0.75098 1.00000
Pu6 Pu 0.16732 0.16732 0.33268 1.00000
Pu7 Pu 0.08268 0.08268 0.91732 1.00000
Pu8 Pu 0.00098 0.00098 0.49902 1.00000
Hf1 Hf 0.41629 0.41629 0.58371 1.00000
Hf2 Hf 0.83371 0.83371 0.66629 1.00000
Hf3 Hf 0.66629 0.66629 0.83371 1.00000
Hf4 Hf 0.58371 0.58371 0.41629 1.00000
N1 N 0.16195 0.66432 0.35854 1.00000
N2 N 0.66432 0.16195 0.81518 1.00000
N3 N 0.08805 0.58568 0.89146 1.00000
N4 N 0.58568 0.08805 0.43482 1.00000
N5 N 0.97743 0.52257 0.52257 1.00000
N6 N 0.52257 0.97743 0.97743 1.00000
N7 N 0.43482 0.89146 0.58568 1.00000
N8 N 0.89146 0.43482 0.08805 1.00000
N9 N 0.81518 0.35854 0.66432 1.00000
N10 N 0.35854 0.81518 0.16195 1.00000
N11 N 0.27257 0.72743 0.72743 1.00000
N12 N 0.72743 0.27257 0.27257 1.00000
