Navigation

HEAS Data Platform · Materials Science Database

Li2TiSe

Alexandria ALEX

Alex-ID: agm002844765 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Li2TiSe
Alex-ID
agm002844765
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.17
ų
Cell a
7.7964
Å
Cell b
7.7964
Å
Cell c
6.0546
Å
α angle
49.92
°
β angle
49.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TiSe
Li
4.00 · 50.0%
Se
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7078
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-32.3165
eV
Raw total energy
-32.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8691
Total magnetisation
3.4984
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ti Li2Se

Computed at

2017-01-05 04:48:49

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: agm002844765).

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 agm002844765
data_agm002844765
_cell_length_a     7.79636
_cell_length_b     7.79636
_cell_length_c     6.05465
_cell_angle_alpha  49.92175
_cell_angle_beta   49.92175
_cell_angle_gamma  90.00000
_cell_volume       152.16585
_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 0.69001 0.12500 0.25000 1.00000
  Li2 Li 0.05999 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.30999 0.75000 1.00000
  Li4 Li 0.87500 0.94001 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
Get direct link