K3(TcN2)2
Alexandria ALEXAlex-ID: agm005642671 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_15_spg74
Tc3N K3TcN3 KN3
2023-06-27 21:16:58.722499
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642671).
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 agm005642671
data_agm005642671
_cell_length_a 6.14618
_cell_length_b 8.28561
_cell_length_c 9.68058
_cell_angle_alpha 115.33751
_cell_angle_beta 108.50870
_cell_angle_gamma 90.00000
_cell_volume 417.17075
_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 0.10321 0.53541 0.20642 1.00000
K2 K 0.39679 0.82898 0.79358 1.00000
K3 K 0.89679 0.46459 0.79358 1.00000
K4 K 0.60321 0.17102 0.20642 1.00000
K5 K 0.75000 0.75885 0.50000 1.00000
K6 K 0.25000 0.24115 0.50000 1.00000
Tc1 Tc 0.46027 0.32600 0.92054 1.00000
Tc2 Tc 0.03973 0.90546 0.07946 1.00000
Tc3 Tc 0.53973 0.67400 0.07946 1.00000
Tc4 Tc 0.96027 0.09454 0.92054 1.00000
N1 N 0.57688 0.48672 0.15377 1.00000
N2 N 0.92312 0.83295 0.84623 1.00000
N3 N 0.42312 0.51328 0.84623 1.00000
N4 N 0.07688 0.16705 0.15377 1.00000
N5 N 0.18260 0.18260 0.86519 1.00000
N6 N 0.31740 0.81740 0.13481 1.00000
N7 N 0.81740 0.81740 0.13481 1.00000
N8 N 0.68260 0.18260 0.86519 1.00000
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