K2La(TcN3)2
Alexandria ALEXAlex-ID: agm004579005 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_0_spg12
KN3 Tc3N K3TcN3 LaTcN2
2022-06-24 07:01:50.296398
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004579005).
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 agm004579005
data_agm004579005
_cell_length_a 6.34724
_cell_length_b 6.35741
_cell_length_c 7.54322
_cell_angle_alpha 117.86458
_cell_angle_beta 90.00000
_cell_angle_gamma 119.94710
_cell_volume 222.08633
_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 0.70714 0.41429 0.17868 1.00000
K2 K 0.29286 0.58571 0.82132 1.00000
La1 La 0.50000 0.00000 0.50000 1.00000
Tc1 Tc 0.95968 0.91937 0.79576 1.00000
Tc2 Tc 0.04032 0.08063 0.20424 1.00000
N1 N 0.76874 0.53747 0.65096 1.00000
N2 N 0.19774 0.92629 0.23053 1.00000
N3 N 0.27145 0.07371 0.76947 1.00000
N4 N 0.80226 0.07371 0.76947 1.00000
N5 N 0.72855 0.92629 0.23053 1.00000
N6 N 0.23126 0.46253 0.34904 1.00000
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