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Li2Si(TcN2)3

Alexandria ALEX

Alex-ID: agm047743891 · Space group: C2/m (#12)

Basic Information

Formula
Li2Si(TcN2)3
Alex-ID
agm047743891
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.20
ų
Cell a
5.0364
Å
Cell b
5.0364
Å
Cell c
5.1771
Å
α angle
81.69
°
β angle
81.69
°
γ angle
120.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Si(TcN2)3
Li
2.00 · 16.7%
Si
1.00 · 8.3%
Tc
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.4535
eV/atom
Corrected total energy
-93.5056
eV
Raw total energy
-93.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.8826
Total magnetisation
1.5413
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Tc2N LiN3 LiSi2N3 Li5TcN4

Computed at

2024-08-08 00:57:57.521135

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047743891).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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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