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TeW2S3

Alexandria ALEX

Alex-ID: agm005691970 · Space group: C2/m (#12)

Basic Information

Formula
TeW2S3
Alex-ID
agm005691970
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.72
ų
Cell a
3.2638
Å
Cell b
8.2291
Å
Cell c
11.0640
Å
α angle
104.57
°
β angle
81.52
°
γ angle
78.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeW2S3
Te
2.00 · 16.7%
W
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
-0.8245
eV/atom
Corrected total energy
-92.7542
eV
Raw total energy
-88.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
2.9248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2302_spg12

Decomposition

WS2 Te2W

Computed at

2023-08-25 05:05:17.421622

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: agm005691970).

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 agm005691970
data_agm005691970
_cell_length_a     3.26384
_cell_length_b     8.22908
_cell_length_c     11.06399
_cell_angle_alpha  104.57120
_cell_angle_beta   81.51801
_cell_angle_gamma  78.56177
_cell_volume       275.72119
_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 0.39385 0.51340 0.69889 1.00000
  Te2 Te 0.60615 0.48660 0.30111 1.00000
  W1 W 0.89233 0.37052 0.84482 1.00000
  W2 W 0.10767 0.62948 0.15518 1.00000
  W3 W 0.59646 0.15790 0.64918 1.00000
  W4 W 0.40354 0.84210 0.35082 1.00000
  S1 S 0.08569 0.05618 0.77245 1.00000
  S2 S 0.91431 0.94382 0.22755 1.00000
  S3 S 0.66617 0.66971 0.99795 1.00000
  S4 S 0.33383 0.33029 0.00205 1.00000
  S5 S 0.81999 0.84009 0.51993 1.00000
  S6 S 0.18001 0.15991 0.48007 1.00000
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