Li5(TcN3)2

Alexandria ALEX

Alex-ID: agm005673676 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Li5(TcN3)2

Alex-ID

agm005673676

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

348.91

Å³

Cell a

5.8186

Cell b

5.8186

Cell c

11.8050

α angle

88.31

β angle

88.31

γ angle

60.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5(TcN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0994

eV/atom

Formation energy

-0.4955

eV/atom

Corrected total energy

-168.9136

Raw total energy

-168.9136

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0707

DOS at Fermi level

5.9834

Total magnetisation

1.5581

μB

Additional Information

Prototype ID

A2B5C6_117_spg15

Decomposition

Li5TcN4 LiN3 Tc2N

Computed at

2023-06-20 04:14:50.250851

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: agm005673676).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673676
data_agm005673676
_cell_length_a     5.81860
_cell_length_b     5.81860
_cell_length_c     11.80499
_cell_angle_alpha  88.30854
_cell_angle_beta   88.30854
_cell_angle_gamma  60.86819
_cell_volume       348.90864
_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 0.54078 0.24568 0.84707 1.00000
  Li2 Li 0.75432 0.45922 0.65293 1.00000
  Li3 Li 0.45922 0.75432 0.15293 1.00000
  Li4 Li 0.24568 0.54078 0.34707 1.00000
  Li5 Li 0.84696 0.96602 0.66424 1.00000
  Li6 Li 0.03398 0.15304 0.83576 1.00000
  Li7 Li 0.15304 0.03398 0.33576 1.00000
  Li8 Li 0.96602 0.84696 0.16424 1.00000
  Li9 Li 0.30319 0.69681 0.75000 1.00000
  Li10 Li 0.69681 0.30319 0.25000 1.00000
  Tc1 Tc 0.36534 0.13202 0.59294 1.00000
  Tc2 Tc 0.86798 0.63466 0.90706 1.00000
  Tc3 Tc 0.63466 0.86798 0.40706 1.00000
  Tc4 Tc 0.13202 0.36534 0.09294 1.00000
  N1 N 0.11070 0.09660 0.66329 1.00000
  N2 N 0.90340 0.88930 0.83671 1.00000
  N3 N 0.88930 0.90340 0.33671 1.00000
  N4 N 0.09660 0.11070 0.16329 1.00000
  N5 N 0.45773 0.33678 0.66483 1.00000
  N6 N 0.66322 0.54227 0.83517 1.00000
  N7 N 0.54227 0.66322 0.33517 1.00000
  N8 N 0.33678 0.45773 0.16483 1.00000
  N9 N 0.68181 0.79834 0.56996 1.00000
  N10 N 0.20166 0.31819 0.93004 1.00000
  N11 N 0.31819 0.20166 0.43004 1.00000
  N12 N 0.79834 0.68181 0.06996 1.00000

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