Hf3(PaN2)2
Alexandria ALEXAlex-ID: agm005690168 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_761_spg12
HfPaN2 Hf3N2 Pa
2023-06-27 19:02:25.956480
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690168).
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 agm005690168
data_agm005690168
_cell_length_a 3.20995
_cell_length_b 5.57793
_cell_length_c 7.74121
_cell_angle_alpha 73.91201
_cell_angle_beta 78.03413
_cell_angle_gamma 73.27750
_cell_volume 126.31320
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.21199 0.39207 0.18394 1.00000
Hf3 Hf 0.78801 0.60793 0.81606 1.00000
Pa1 Pa 0.59268 0.22335 0.59130 1.00000
Pa2 Pa 0.40732 0.77665 0.40870 1.00000
N1 N 0.81324 0.10057 0.27295 1.00000
N2 N 0.18676 0.89943 0.72705 1.00000
N3 N 0.39648 0.29943 0.90762 1.00000
N4 N 0.60352 0.70057 0.09238 1.00000
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