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TeW2SeS2

Alexandria ALEX

Alex-ID: agm005277256 · Space group: P3m1 (#156)

Basic Information

Formula
TeW2SeS2
Alex-ID
agm005277256
Elements
4
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
356.73
ų
Cell a
3.3058
Å
Cell b
3.3058
Å
Cell c
37.6918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeW2SeS2
Te
2.00 · 16.7%
W
4.00 · 33.3%
Se
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.7379
eV/atom
Corrected total energy
-90.4413
eV
Raw total energy
-87.7875
eV

Electronic Structure

Indirect band gap
0.2289
eV
Direct band gap
0.5936
eV
DOS at Fermi level
0.6998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_45_spg164

Decomposition

Te2W WSe2 WS2

Computed at

2023-05-06 09:38:28.499386

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: agm005277256).

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 agm005277256
data_agm005277256
_cell_length_a     3.30585
_cell_length_b     3.30585
_cell_length_c     37.69181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       356.73264
_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 0.33333 0.66667 0.42197 1.00000
  Te2 Te 0.33333 0.66667 0.52414 1.00000
  W1 W 0.00000 0.00000 0.08687 1.00000
  W2 W 0.00000 0.00000 0.47306 1.00000
  W3 W 0.33333 0.66667 0.27451 1.00000
  W4 W 0.33333 0.66667 0.66847 1.00000
  Se1 Se 0.00000 0.00000 0.31932 1.00000
  Se2 Se 0.00000 0.00000 0.22971 1.00000
  S1 S 0.00000 0.00000 0.70915 1.00000
  S2 S 0.33333 0.66667 0.04619 1.00000
  S3 S 0.33333 0.66667 0.12756 1.00000
  S4 S 0.00000 0.00000 0.62779 1.00000
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