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Sr2LiTe2

Alexandria ALEX

Alex-ID: agm005409948 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2LiTe2
Alex-ID
agm005409948
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.89
ų
Cell a
7.0402
Å
Cell b
7.0402
Å
Cell c
7.0402
Å
α angle
124.47
°
β angle
124.47
°
γ angle
82.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiTe2
Sr
2.00 · 40.0%
Li
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3527
eV/atom
Formation energy
-1.0422
eV/atom
Corrected total energy
-16.7870
eV
Raw total energy
-16.7870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
2.9475
Total magnetisation
0.6896
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

Li SrTe

Computed at

2023-03-17 17:02:12.174901

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: agm005409948).

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 agm005409948
data_agm005409948
_cell_length_a     7.04021
_cell_length_b     7.04021
_cell_length_c     7.04021
_cell_angle_alpha  124.46611
_cell_angle_beta   124.46611
_cell_angle_gamma  82.42422
_cell_volume       227.89466
_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 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74728 0.74728 0.00000 1.00000
  Te2 Te 0.25272 0.25272 0.00000 1.00000
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