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LiTi(TcN2)2

Alexandria ALEX

Alex-ID: agm004852261 · Space group: Pmn2_1 (#31)

Basic Information

Formula
LiTi(TcN2)2
Alex-ID
agm004852261
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
191.89
ų
Cell a
5.1967
Å
Cell b
5.4622
Å
Cell c
6.7602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi(TcN2)2
Li
2.00 · 12.5%
Ti
2.00 · 12.5%
Tc
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.5884
eV/atom
Corrected total energy
-134.1163
eV
Raw total energy
-134.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7234
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_244_spg4

Decomposition

Tc2N LiN3 LiTi4N5 Li5TcN4

Computed at

2022-07-16 23:20:51.339828

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: agm004852261).

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 agm004852261
data_agm004852261
_cell_length_a     5.19665
_cell_length_b     5.46217
_cell_length_c     6.76018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.88758
_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 0.00576 0.15899 0.50000 1.00000
  Li2 Li 0.50576 0.84101 0.00000 1.00000
  Ti1 Ti 0.52875 0.83709 0.50000 1.00000
  Ti2 Ti 0.02875 0.16291 0.00000 1.00000
  Tc1 Tc 0.47350 0.36477 0.25497 1.00000
  Tc2 Tc 0.47350 0.36477 0.74503 1.00000
  Tc3 Tc 0.97350 0.63523 0.75497 1.00000
  Tc4 Tc 0.97350 0.63523 0.24503 1.00000
  N1 N 0.40336 0.20959 0.00000 1.00000
  N2 N 0.90336 0.79041 0.50000 1.00000
  N3 N 0.41262 0.19877 0.50000 1.00000
  N4 N 0.91262 0.80123 0.00000 1.00000
  N5 N 0.35123 0.70226 0.72802 1.00000
  N6 N 0.85123 0.29774 0.22802 1.00000
  N7 N 0.85123 0.29774 0.77198 1.00000
  N8 N 0.35123 0.70226 0.27198 1.00000
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