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SiTe8

Alexandria ALEX

Alex-ID: agm005502070 · Space group: I4/mmm (#139)

Basic Information

Formula
SiTe8
Alex-ID
agm005502070
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.83
ų
Cell a
8.3731
Å
Cell b
8.3731
Å
Cell c
8.3731
Å
α angle
92.85
°
β angle
92.85
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTe8
Si
1.00 · 11.1%
Te
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3598
eV/atom
Formation energy
0.3453
eV/atom
Corrected total energy
-27.4483
eV
Raw total energy
-27.4483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
6.1825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

SiTe2 Te

Computed at

2023-03-19 15:32:42.542865

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: agm005502070).

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 agm005502070
data_agm005502070
_cell_length_a     8.37308
_cell_length_b     8.37308
_cell_length_c     8.37308
_cell_angle_alpha  92.85147
_cell_angle_beta   92.85147
_cell_angle_gamma  154.22466
_cell_volume       248.83297
_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 0.35083 0.64917 0.00000 1.00000
  Te2 Te 0.64917 0.35083 0.00000 1.00000
  Te3 Te 0.00000 0.32948 0.32948 1.00000
  Te4 Te 0.64917 0.64917 0.29833 1.00000
  Te5 Te 0.32948 0.00000 0.32948 1.00000
  Te6 Te 0.35083 0.35083 0.70167 1.00000
  Te7 Te 0.00000 0.67052 0.67052 1.00000
  Te8 Te 0.67052 0.00000 0.67052 1.00000
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