Li2Si(TcN2)3
Alexandria ALEXAlex-ID: agm047743891 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_42_spg12
Tc2N LiN3 LiSi2N3 Li5TcN4
2024-08-08 00:57:57.521135
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047743891).
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 agm047743891
data_agm047743891
_cell_length_a 5.03641
_cell_length_b 5.03641
_cell_length_c 5.17711
_cell_angle_alpha 81.69268
_cell_angle_beta 81.69268
_cell_angle_gamma 120.53869
_cell_volume 108.19701
_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
Li1 Li 0.66371 0.33629 0.00000 1.00000
Li2 Li 0.33629 0.66371 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.80938 0.19062 0.50000 1.00000
Tc2 Tc 0.19062 0.80938 0.50000 1.00000
Tc3 Tc 0.50000 0.50000 0.50000 1.00000
N1 N 0.62306 0.92250 0.23305 1.00000
N2 N 0.78757 0.78757 0.73792 1.00000
N3 N 0.37694 0.07750 0.76695 1.00000
N4 N 0.92250 0.62306 0.23305 1.00000
N5 N 0.21243 0.21243 0.26208 1.00000
N6 N 0.07750 0.37694 0.76695 1.00000
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