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Sb4TeS8

Alexandria ALEX

Alex-ID: agm097582001 · Space group: P1 (#1)

Basic Information

Formula
Sb4TeS8
Alex-ID
agm097582001
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
433.25
ų
Cell a
6.7897
Å
Cell b
9.2567
Å
Cell c
7.8944
Å
α angle
118.49
°
β angle
84.43
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4TeS8
Sb
4.00 · 30.8%
Te
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.5030
eV/atom
Corrected total energy
-59.1898
eV
Raw total energy
-53.8821
eV

Electronic Structure

Indirect band gap
1.0878
eV
Direct band gap
1.2477
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1381_spg1

Decomposition

Sb2S3 TeS2

Computed at

2025-06-19 13:56:34

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: agm097582001).

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 agm097582001
data_agm097582001
_cell_length_a     6.78969
_cell_length_b     9.25674
_cell_length_c     7.89439
_cell_angle_alpha  118.49008
_cell_angle_beta   84.43297
_cell_angle_gamma  89.66497
_cell_volume       433.25153
_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 0.86984 0.08069 0.10587 1.00000
  Sb2 Sb 0.10536 0.46416 0.00056 1.00000
  Sb3 Sb 0.00743 0.63663 0.68492 1.00000
  Sb4 Sb 0.07890 0.91802 0.39638 1.00000
  Te1 Te 0.29229 0.99545 0.10180 1.00000
  S1 S 0.85451 0.66523 0.01023 1.00000
  S2 S 0.84797 0.36565 0.16986 1.00000
  S3 S 0.45369 0.21389 0.55535 1.00000
  S4 S 0.86014 0.91858 0.75581 1.00000
  S5 S 0.24547 0.30103 0.45048 1.00000
  S6 S 0.25094 0.65441 0.30579 1.00000
  S7 S 0.33129 0.71439 0.80575 1.00000
  S8 S 0.30217 0.07186 0.65720 1.00000
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