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SiTe4

Alexandria ALEX

Alex-ID: agm005408977 · Space group: I4/m (#87)

Basic Information

Formula
SiTe4
Alex-ID
agm005408977
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
158.47
ų
Cell a
6.7979
Å
Cell b
6.7979
Å
Cell c
6.7979
Å
α angle
94.26
°
β angle
94.26
°
γ angle
148.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTe4
Si
1.00 · 20.0%
Te
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3456
eV/atom
Formation energy
0.3197
eV/atom
Corrected total energy
-16.3915
eV
Raw total energy
-16.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.5093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_368_spg139

Decomposition

SiTe2 Te

Computed at

2023-03-17 21:25:12.492280

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: agm005408977).

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 agm005408977
data_agm005408977
_cell_length_a     6.79786
_cell_length_b     6.79786
_cell_length_c     6.79786
_cell_angle_alpha  94.25740
_cell_angle_beta   94.25740
_cell_angle_gamma  148.37798
_cell_volume       158.47380
_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
  Te1 Te 0.72624 0.37669 0.10293 1.00000
  Te2 Te 0.37669 0.27376 0.65044 1.00000
  Te3 Te 0.27376 0.62331 0.89707 1.00000
  Te4 Te 0.62331 0.72624 0.34956 1.00000
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