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Si2Te

Alexandria ALEX

Alex-ID: agm005503908 · Space group: Cmmm (#65)

Basic Information

Formula
Si2Te
Alex-ID
agm005503908
Elements
2
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.23
ų
Cell a
8.2106
Å
Cell b
8.2106
Å
Cell c
2.8814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Te
Si
6.00 · 66.7%
Te
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5053
eV/atom
Formation energy
0.4837
eV/atom
Corrected total energy
-37.6102
eV
Raw total energy
-37.6102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
5.6043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2595_spg65

Decomposition

SiTe2 Si

Computed at

2023-03-19 15:21:19.660591

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: agm005503908).

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 agm005503908
data_agm005503908
_cell_length_a     8.21059
_cell_length_b     8.21059
_cell_length_c     2.88139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.74067
_cell_volume       194.22940
_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 0.98372 0.35452 0.50000 1.00000
  Si2 Si 0.30841 0.69159 0.50000 1.00000
  Si3 Si 0.64548 0.01628 0.50000 1.00000
  Si4 Si 0.35452 0.98372 0.50000 1.00000
  Si5 Si 0.69159 0.30841 0.50000 1.00000
  Si6 Si 0.01628 0.64548 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.32758 0.32758 0.50000 1.00000
  Te3 Te 0.67242 0.67242 0.50000 1.00000
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