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Si5Te3

Alexandria ALEX

Alex-ID: agm005489552 · Space group: Cmmm (#65)

Basic Information

Formula
Si5Te3
Alex-ID
agm005489552
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.30
ų
Cell a
5.9367
Å
Cell b
5.9367
Å
Cell c
4.9313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Te3
Si
5.00 · 62.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.6811
eV/atom
Formation energy
0.6567
eV/atom
Corrected total energy
-31.2864
eV
Raw total energy
-31.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
6.1385
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

SiTe2 Si

Computed at

2023-03-19 04:17:44.772241

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: agm005489552).

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 agm005489552
data_agm005489552
_cell_length_a     5.93669
_cell_length_b     5.93669
_cell_length_c     4.93125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.44466
_cell_volume       168.30435
_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 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.25657 0.25657 0.50000 1.00000
  Si5 Si 0.74343 0.74343 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.78469 0.21531 0.50000 1.00000
  Te3 Te 0.21531 0.78469 0.50000 1.00000
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