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LiTi2N

Alexandria ALEX

Alex-ID: agm002845708 · Space group: I-42d (#122)

Basic Information

Formula
LiTi2N
Alex-ID
agm002845708
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
104.95
ų
Cell a
7.5600
Å
Cell b
7.5600
Å
Cell c
5.6523
Å
α angle
48.03
°
β angle
48.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi2N
N
2.00 · 25.0%
Li
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5554
eV/atom
Formation energy
-0.5279
eV/atom
Corrected total energy
-55.5358
eV
Raw total energy
-55.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2561
eV
DOS at Fermi level
0.1194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Ti2N Li

Computed at

2016-12-17 05:04:11

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: agm002845708).

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 agm002845708
data_agm002845708
_cell_length_a     7.55997
_cell_length_b     7.55997
_cell_length_c     5.65233
_cell_angle_alpha  48.02949
_cell_angle_beta   48.02949
_cell_angle_gamma  90.00000
_cell_volume       104.95458
_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
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.77948 0.12500 0.25000 1.00000
  Ti2 Ti 0.97052 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.22052 0.75000 1.00000
  Ti4 Ti 0.87500 0.02948 0.75000 1.00000
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