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SiSb2Te

Alexandria ALEX

Alex-ID: agm002891978 · Space group: I-42d (#122)

Basic Information

Formula
SiSb2Te
Alex-ID
agm002891978
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
255.68
ų
Cell a
7.3484
Å
Cell b
7.3484
Å
Cell c
7.0299
Å
α angle
58.49
°
β angle
58.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSb2Te
Sb
4.00 · 50.0%
Si
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3797
eV/atom
Formation energy
0.3174
eV/atom
Corrected total energy
-31.0794
eV
Raw total energy
-31.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2670
eV
DOS at Fermi level
2.8394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Sb16Te3 Sb2Te3 Si

Computed at

2016-03-19 06:10:12

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: agm002891978).

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 agm002891978
data_agm002891978
_cell_length_a     7.34840
_cell_length_b     7.34840
_cell_length_c     7.02986
_cell_angle_alpha  58.48942
_cell_angle_beta   58.48942
_cell_angle_gamma  90.00000
_cell_volume       255.68064
_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
  Sb1 Sb 0.57881 0.12500 0.25000 1.00000
  Sb2 Sb 0.17119 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.42119 0.75000 1.00000
  Sb4 Sb 0.87500 0.82881 0.75000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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