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SiSbTe4

Alexandria ALEX

Alex-ID: agm003754285 · Space group: P222 (#16)

Basic Information

Formula
SiSbTe4
Alex-ID
agm003754285
Elements
3
Sites
12
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
464.85
ų
Cell a
7.0699
Å
Cell b
7.8475
Å
Cell c
8.3786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSbTe4
Si
2.00 · 16.7%
Sb
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-44.1187
eV
Raw total energy
-44.1186
eV

Electronic Structure

Indirect band gap
0.4337
eV
Direct band gap
0.4366
eV
DOS at Fermi level
0.1852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1191_spg16

Decomposition

Sb2Te3 Te SiTe2

Computed at

2022-04-19 01:50:55.122919

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: agm003754285).

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 agm003754285
data_agm003754285
_cell_length_a     7.06991
_cell_length_b     7.84751
_cell_length_c     8.37859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.85459
_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 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.20209 0.30173 0.16634 1.00000
  Te2 Te 0.20209 0.69827 0.83366 1.00000
  Te3 Te 0.79791 0.30173 0.83366 1.00000
  Te4 Te 0.79791 0.69827 0.16634 1.00000
  Te5 Te 0.78783 0.81439 0.67813 1.00000
  Te6 Te 0.78783 0.18561 0.32187 1.00000
  Te7 Te 0.21217 0.81439 0.32187 1.00000
  Te8 Te 0.21217 0.18561 0.67813 1.00000
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