K3Pa(NbN3)2
Alexandria ALEXAlex-ID: agm033862733 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
KPaN2 KNbN2
2024-10-15 01:02:44.146857
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033862733).
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 agm033862733
data_agm033862733
_cell_length_a 8.20609
_cell_length_b 8.20609
_cell_length_c 7.48615
_cell_angle_alpha 68.43987
_cell_angle_beta 68.43987
_cell_angle_gamma 23.49295
_cell_volume 186.26655
_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
K1 K 0.50000 0.50000 0.00000 1.00000
K2 K 0.83085 0.83085 0.32818 1.00000
K3 K 0.16915 0.16915 0.67182 1.00000
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Nb1 Nb 0.82449 0.82449 0.83753 1.00000
Nb2 Nb 0.17551 0.17551 0.16247 1.00000
N1 N 0.34260 0.34260 0.65130 1.00000
N2 N 0.68821 0.68821 0.94820 1.00000
N3 N 0.65740 0.65740 0.34870 1.00000
N4 N 0.02409 0.02409 0.28549 1.00000
N5 N 0.97591 0.97591 0.71451 1.00000
N6 N 0.31179 0.31179 0.05180 1.00000
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