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Si4Te

Alexandria ALEX

Alex-ID: agm005408710 · Space group: I4/m (#87)

Basic Information

Formula
Si4Te
Alex-ID
agm005408710
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
89.46
ų
Cell a
5.5911
Å
Cell b
5.5911
Å
Cell c
5.5911
Å
α angle
94.41
°
β angle
94.41
°
γ angle
147.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Te
Si
4.00 · 80.0%
Te
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5266
eV/atom
Formation energy
0.5136
eV/atom
Corrected total energy
-22.2656
eV
Raw total energy
-22.2656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
2.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_312_spg87

Decomposition

SiTe2 Si

Computed at

2023-03-17 21:17:55.795695

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: agm005408710).

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 agm005408710
data_agm005408710
_cell_length_a     5.59109
_cell_length_b     5.59109
_cell_length_c     5.59109
_cell_angle_alpha  94.40761
_cell_angle_beta   94.40761
_cell_angle_gamma  147.81117
_cell_volume       89.45735
_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 0.13454 0.65639 0.79092 1.00000
  Si2 Si 0.65639 0.86546 0.52185 1.00000
  Si3 Si 0.86546 0.34361 0.20908 1.00000
  Si4 Si 0.34361 0.13454 0.47815 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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