K2Pa(TcN3)2
Alexandria ALEXAlex-ID: agm004579014 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_26_spg166
K3TcN3 KN3 Pa7N12 Tc3N
2022-06-24 06:41:36.418630
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004579014).
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 agm004579014
data_agm004579014
_cell_length_a 6.11559
_cell_length_b 6.20415
_cell_length_c 7.19737
_cell_angle_alpha 117.87042
_cell_angle_beta 90.00000
_cell_angle_gamma 119.52891
_cell_volume 200.40554
_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 0.71020 0.42041 0.17414 1.00000
K2 K 0.28980 0.57959 0.82586 1.00000
Pa1 Pa 0.50000 0.00000 0.50000 1.00000
Tc1 Tc 0.94935 0.89870 0.78959 1.00000
Tc2 Tc 0.05065 0.10130 0.21041 1.00000
N1 N 0.75812 0.51625 0.67441 1.00000
N2 N 0.22876 0.96082 0.25994 1.00000
N3 N 0.26794 0.03918 0.74006 1.00000
N4 N 0.77124 0.03918 0.74006 1.00000
N5 N 0.73206 0.96082 0.25994 1.00000
N6 N 0.24188 0.48375 0.32559 1.00000
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