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TeMoWS3

Alexandria ALEX

Alex-ID: agm005223136 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
TeMoWS3
Alex-ID
agm005223136
Elements
4
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
311.45
ų
Cell a
3.2710
Å
Cell b
3.2710
Å
Cell c
33.6123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMoWS3
Te
2.00 · 16.7%
Mo
2.00 · 16.7%
W
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.9727
eV/atom
Corrected total energy
-90.2886
eV
Raw total energy
-86.3078
eV

Electronic Structure

Indirect band gap
0.1465
eV
Direct band gap
0.5921
eV
DOS at Fermi level
0.7734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_366_spg156

Decomposition

MoWS4 Te2Mo WS2

Computed at

2023-05-06 09:54:23.572568

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: agm005223136).

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 agm005223136
data_agm005223136
_cell_length_a     3.27101
_cell_length_b     3.27101
_cell_length_c     33.61231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.45272
_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 0.99964 1.00000
  Te2 Te 0.33333 0.66667 0.11447 1.00000
  Mo1 Mo 0.00000 0.00000 0.05703 1.00000
  Mo2 Mo 0.33333 0.66667 0.27429 1.00000
  W1 W 0.00000 0.00000 0.47985 1.00000
  W2 W 0.33333 0.66667 0.69173 1.00000
  S1 S 0.00000 0.00000 0.32002 1.00000
  S2 S 0.00000 0.00000 0.73770 1.00000
  S3 S 0.33333 0.66667 0.43387 1.00000
  S4 S 0.33333 0.66667 0.52583 1.00000
  S5 S 0.00000 0.00000 0.22856 1.00000
  S6 S 0.00000 0.00000 0.64575 1.00000
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