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Si2Te

Alexandria ALEX

Alex-ID: agm005481829 · Space group: I4_1/amd (#141)

Basic Information

Formula
Si2Te
Alex-ID
agm005481829
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
128.98
ų
Cell a
6.2675
Å
Cell b
6.2675
Å
Cell c
6.2675
Å
α angle
133.08
°
β angle
133.08
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Te
Si
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3737
eV/atom
Formation energy
0.3521
eV/atom
Corrected total energy
-25.8630
eV
Raw total energy
-25.8630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0665
eV
DOS at Fermi level
2.6805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2834_spg141

Decomposition

SiTe2 Si

Computed at

2023-03-21 22:33:34.995335

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: agm005481829).

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 agm005481829
data_agm005481829
_cell_length_a     6.26754
_cell_length_b     6.26754
_cell_length_c     6.26754
_cell_angle_alpha  133.08396
_cell_angle_beta   133.08396
_cell_angle_gamma  68.52232
_cell_volume       128.97881
_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
  Si1 Si 0.61772 0.61772 0.00000 1.00000
  Si2 Si 0.13228 0.63228 0.50000 1.00000
  Si3 Si 0.38228 0.38228 0.00000 1.00000
  Si4 Si 0.36772 0.86772 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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