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SiTe

Alexandria ALEX

Alex-ID: agm005476489 · Space group: Cm (#8)

Basic Information

Formula
SiTe
Alex-ID
agm005476489
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.81
ų
Cell a
6.1403
Å
Cell b
6.1403
Å
Cell c
8.0746
Å
α angle
64.62
°
β angle
64.62
°
γ angle
35.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTe
Si
3.00 · 50.0%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2571
eV/atom
Formation energy
0.2246
eV/atom
Corrected total energy
-24.3462
eV
Raw total energy
-24.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
2.3237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1779_spg8

Decomposition

SiTe2 Si

Computed at

2023-03-21 23:27:58.314361

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: agm005476489).

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 agm005476489
data_agm005476489
_cell_length_a     6.14032
_cell_length_b     6.14032
_cell_length_c     8.07458
_cell_angle_alpha  64.62255
_cell_angle_beta   64.62255
_cell_angle_gamma  35.21614
_cell_volume       156.81053
_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 0.65762 0.65762 0.96207 1.00000
  Si2 Si 0.32464 0.32464 0.91655 1.00000
  Si3 Si 0.41750 0.41750 0.58476 1.00000
  Te1 Te 0.94080 0.94080 0.03414 1.00000
  Te2 Te 0.08759 0.08759 0.40062 1.00000
  Te3 Te 0.73852 0.73852 0.60187 1.00000
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