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SiTe2

Alexandria ALEX

Alex-ID: agm005452277 · Space group: P4/nmm (#129)

Basic Information

Formula
SiTe2
Alex-ID
agm005452277
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
181.56
ų
Cell a
4.1930
Å
Cell b
4.1930
Å
Cell c
10.3268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTe2
Si
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2480
eV/atom
Formation energy
0.2047
eV/atom
Corrected total energy
-22.1847
eV
Raw total energy
-22.1847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2007
eV
DOS at Fermi level
1.8647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2883_spg129

Decomposition

SiTe2

Computed at

2023-03-21 23:30:27.616589

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: agm005452277).

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 agm005452277
data_agm005452277
_cell_length_a     4.19297
_cell_length_b     4.19297
_cell_length_c     10.32682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.55567
_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 0.50000 0.00000 0.61290 1.00000
  Si2 Si 0.00000 0.50000 0.38710 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.35728 1.00000
  Te4 Te 0.00000 0.50000 0.64272 1.00000
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