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Sb(TeSe3)2

Alexandria ALEX

Alex-ID: agm005756325 · Space group: C2/m (#12)

Basic Information

Formula
Sb(TeSe3)2
Alex-ID
agm005756325
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.83
ų
Cell a
3.9310
Å
Cell b
8.0346
Å
Cell c
8.9852
Å
α angle
104.35
°
β angle
102.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(TeSe3)2
Sb
1.00 · 11.1%
Te
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-31.8209
eV
Raw total energy
-31.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

TeSe2 Se Sb2Se3

Computed at

2023-07-09 12:59:29.906291

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: agm005756325).

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 agm005756325
data_agm005756325
_cell_length_a     3.93101
_cell_length_b     8.03459
_cell_length_c     8.98521
_cell_angle_alpha  104.35145
_cell_angle_beta   102.63556
_cell_angle_gamma  90.00000
_cell_volume       267.83291
_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 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.83349 0.66800 0.66697 1.00000
  Te2 Te 0.16651 0.33200 0.33303 1.00000
  Se1 Se 0.33329 0.91946 0.66659 1.00000
  Se2 Se 0.99872 0.25083 0.99744 1.00000
  Se3 Se 0.66725 0.58760 0.33449 1.00000
  Se4 Se 0.00128 0.74917 0.00256 1.00000
  Se5 Se 0.66671 0.08054 0.33341 1.00000
  Se6 Se 0.33275 0.41240 0.66551 1.00000
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