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TeS2

Alexandria ALEX

Alex-ID: agm010175294 · Space group: C2 (#5)

Basic Information

Formula
TeS2
Alex-ID
agm010175294
Elements
2
Sites
3
Space group
C2 (#5)
Crystal system
monoclinic
Volume
94.27
ų
Cell a
5.0603
Å
Cell b
5.0603
Å
Cell c
4.9234
Å
α angle
89.18
°
β angle
89.18
°
γ angle
48.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeS2
Te
1.00 · 33.3%
S
2.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3666
eV/atom
Corrected total energy
-12.4963
eV
Raw total energy
-11.1694
eV

Electronic Structure

Indirect band gap
1.6050
eV
Direct band gap
1.8199
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1193_spg8

Decomposition

TeS2

Computed at

2024-03-24 16:13:38.501789

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: agm010175294).

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 agm010175294
data_agm010175294
_cell_length_a     5.06026
_cell_length_b     5.06026
_cell_length_c     4.92344
_cell_angle_alpha  89.17702
_cell_angle_beta   89.17702
_cell_angle_gamma  48.40368
_cell_volume       94.26910
_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
  Te1 Te 0.74769 0.25231 0.00000 1.00000
  S1 S 0.20994 0.95763 0.35580 1.00000
  S2 S 0.04237 0.79006 0.64420 1.00000
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