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Si2Te3

Alexandria ALEX

Alex-ID: agm005508367 · Space group: Fdd2 (#43)

Basic Information

Formula
Si2Te3
Alex-ID
agm005508367
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
271.33
ų
Cell a
8.6244
Å
Cell b
7.3083
Å
Cell c
6.9093
Å
α angle
74.63
°
β angle
54.79
°
γ angle
50.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Te3
Si
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
0.1565
eV/atom
Corrected total energy
-38.9775
eV
Raw total energy
-38.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
4.0822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

SiTe2 Si

Computed at

2023-03-20 12:58:02.718339

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: agm005508367).

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 agm005508367
data_agm005508367
_cell_length_a     8.62437
_cell_length_b     7.30833
_cell_length_c     6.90929
_cell_angle_alpha  74.62848
_cell_angle_beta   54.79464
_cell_angle_gamma  50.57688
_cell_volume       271.33099
_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 0.24571 0.00822 0.15558 1.00000
  Si2 Si 0.59049 0.15558 0.00822 1.00000
  Si3 Si 0.09442 0.65951 0.00429 1.00000
  Si4 Si 0.24178 0.00429 0.65951 1.00000
  Te1 Te 0.41204 0.18115 0.75809 1.00000
  Te2 Te 0.64872 0.75809 0.18115 1.00000
  Te3 Te 0.49191 0.60128 0.83796 1.00000
  Te4 Te 0.06885 0.83796 0.60128 1.00000
  Te5 Te 0.10304 0.39696 0.39696 1.00000
  Te6 Te 0.85304 0.14696 0.14696 1.00000
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