Navigation

HEAS Data Platform · Materials Science Database

LiTi2N3

Alexandria ALEX

Alex-ID: agm005802194 · Space group: P2_1/m (#11)

Basic Information

Formula
LiTi2N3
Alex-ID
agm005802194
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
116.93
ų
Cell a
3.0016
Å
Cell b
5.1632
Å
Cell c
7.7910
Å
α angle
104.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi2N3
Li
2.00 · 16.7%
Ti
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-1.4682
eV/atom
Corrected total energy
-100.7410
eV
Raw total energy
-100.7410
eV

Electronic Structure

Indirect band gap
0.2002
eV
Direct band gap
0.6604
eV
DOS at Fermi level
0.6314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1152_spg11

Decomposition

LiTi2N3

Computed at

2023-08-22 11:15:40.945310

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: agm005802194).

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 agm005802194
data_agm005802194
_cell_length_a     3.00160
_cell_length_b     5.16320
_cell_length_c     7.79101
_cell_angle_alpha  104.44622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.92606
_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 0.25000 0.52628 0.84039 1.00000
  Li2 Li 0.75000 0.47372 0.15961 1.00000
  Ti1 Ti 0.25000 0.74334 0.49265 1.00000
  Ti2 Ti 0.75000 0.25666 0.50735 1.00000
  Ti3 Ti 0.75000 0.02349 0.84102 1.00000
  Ti4 Ti 0.25000 0.97651 0.15898 1.00000
  N1 N 0.75000 0.64952 0.64671 1.00000
  N2 N 0.25000 0.35048 0.35329 1.00000
  N3 N 0.75000 0.87036 0.34401 1.00000
  N4 N 0.25000 0.12964 0.65599 1.00000
  N5 N 0.25000 0.21124 0.99212 1.00000
  N6 N 0.75000 0.78876 0.00788 1.00000
Get direct link