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SrLi2SiTe4

Alexandria ALEX

Alex-ID: agm004868942 · Space group: Imm2 (#44)

Basic Information

Formula
SrLi2SiTe4
Alex-ID
agm004868942
Elements
4
Sites
16
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
464.91
ų
Cell a
8.7916
Å
Cell b
8.7768
Å
Cell c
9.5400
Å
α angle
122.92
°
β angle
122.85
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2SiTe4
Sr
2.00 · 12.5%
Li
4.00 · 25.0%
Si
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.6403
eV/atom
Corrected total energy
-57.2585
eV
Raw total energy
-57.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
8.6684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

SrTe Li2Te SiTe2

Computed at

2023-01-26 06:35:57.081597

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: agm004868942).

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 agm004868942
data_agm004868942
_cell_length_a     8.79158
_cell_length_b     8.77683
_cell_length_c     9.54003
_cell_angle_alpha  122.91535
_cell_angle_beta   122.85466
_cell_angle_gamma  91.08585
_cell_volume       464.90975
_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 0.00018 0.50104 0.98581 1.00000
  Sr2 Sr 0.00026 0.50112 0.51551 1.00000
  Li1 Li 0.50093 0.99952 0.00551 1.00000
  Li2 Li 0.50052 0.99910 0.49452 1.00000
  Li3 Li 0.01486 0.01584 0.51533 1.00000
  Li4 Li 0.48715 0.48203 0.98448 1.00000
  Si1 Si 0.46707 0.53800 0.50254 1.00000
  Si2 Si 0.96129 0.03260 0.99695 1.00000
  Te1 Te 0.32553 0.74910 0.03730 1.00000
  Te2 Te 0.74774 0.17791 0.46285 1.00000
  Te3 Te 0.26689 0.76606 0.51645 1.00000
  Te4 Te 0.73484 0.23421 0.98458 1.00000
  Te5 Te 0.73746 0.76286 0.95507 1.00000
  Te6 Te 0.73751 0.76291 0.54534 1.00000
  Te7 Te 0.25888 0.23882 0.45188 1.00000
  Te8 Te 0.25889 0.23887 0.04591 1.00000
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