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Li5TcN4

Alexandria ALEX

Alex-ID: agm006110126 · Space group: C2/m (#12)

Basic Information

Formula
Li5TcN4
Alex-ID
agm006110126
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.44
ų
Cell a
3.0038
Å
Cell b
5.3677
Å
Cell c
7.1354
Å
α angle
124.70
°
β angle
102.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5TcN4
Li
5.00 · 50.0%
Tc
1.00 · 10.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4030
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-54.9163
eV
Raw total energy
-54.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1516
eV
DOS at Fermi level
0.8266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_198_spg12

Decomposition

Li5TcN4

Computed at

2023-10-11 08:20:38

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: agm006110126).

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 agm006110126
data_agm006110126
_cell_length_a     3.00385
_cell_length_b     5.36772
_cell_length_c     7.13540
_cell_angle_alpha  124.69979
_cell_angle_beta   102.15102
_cell_angle_gamma  89.99999
_cell_volume       91.43507
_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 0.19521 0.27577 0.39042 1.00000
  Li2 Li 0.17318 0.79633 0.34636 1.00000
  Li3 Li 0.82682 0.20367 0.65364 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Li5 Li 0.80479 0.72423 0.60957 1.00000
  Tc1 Tc 0.49997 0.00000 0.00000 1.00000
  N1 N 0.64186 0.99740 0.28372 1.00000
  N2 N 0.07278 0.33327 0.14554 1.00000
  N3 N 0.35814 0.00260 0.71628 1.00000
  N4 N 0.92725 0.66673 0.85446 1.00000
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