Navigation

HEAS Data Platform · Materials Science Database

SrLi2TiSe4

Alexandria ALEX

Alex-ID: agm004773471 · Space group: I-42m (#121)

Basic Information

Formula
SrLi2TiSe4
Alex-ID
agm004773471
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
200.85
ų
Cell a
7.0059
Å
Cell b
6.4254
Å
Cell c
6.4254
Å
α angle
79.10
°
β angle
56.96
°
γ angle
56.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2TiSe4
Sr
1.00 · 12.5%
Li
2.00 · 25.0%
Ti
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.3516
eV/atom
Corrected total energy
-38.1874
eV
Raw total energy
-38.1874
eV

Electronic Structure

Indirect band gap
1.4515
eV
Direct band gap
1.4515
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

TiSe2 Li2Se SrSe

Computed at

2022-07-16 21:41:57.777239

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: agm004773471).

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 agm004773471
data_agm004773471
_cell_length_a     7.00589
_cell_length_b     6.42542
_cell_length_c     6.42542
_cell_angle_alpha  79.09977
_cell_angle_beta   56.96138
_cell_angle_gamma  56.96138
_cell_volume       200.84657
_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
  Sr1 Sr 0.00000 0.00000 1.00000 1.00000
  Li1 Li 0.50000 0.74970 0.25030 1.00000
  Li2 Li 0.50000 0.25028 0.74972 1.00000
  Ti1 Ti 0.00000 0.50001 0.49999 1.00000
  Se1 Se 0.59934 0.53404 0.86670 1.00000
  Se2 Se 0.40066 0.13330 0.46596 1.00000
  Se3 Se 0.00009 0.46597 0.13330 1.00000
  Se4 Se 0.99991 0.86670 0.53403 1.00000
Get direct link