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TeMoWSeS2

Alexandria ALEX

Alex-ID: agm005269075 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
TeMoWSeS2
Alex-ID
agm005269075
Elements
5
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
275.11
ų
Cell a
3.3099
Å
Cell b
3.3099
Å
Cell c
28.9960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMoWSeS2
Te
2.00 · 16.7%
Mo
2.00 · 16.7%
W
2.00 · 16.7%
Se
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.7660
eV/atom
Corrected total energy
-86.5351
eV
Raw total energy
-83.8812
eV

Electronic Structure

Indirect band gap
0.0785
eV
Direct band gap
0.3104
eV
DOS at Fermi level
0.8194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_349_spg156

Decomposition

Te2Mo MoSe2 WS2

Computed at

2023-05-06 10:47:02.394079

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: agm005269075).

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 agm005269075
data_agm005269075
_cell_length_a     3.30992
_cell_length_b     3.30992
_cell_length_c     28.99597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       275.10884
_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 0.80881 1.00000
  Te2 Te 0.33333 0.66667 0.67599 1.00000
  Mo1 Mo 0.33333 0.66667 0.49419 1.00000
  Mo2 Mo 0.66667 0.33333 0.25897 1.00000
  W1 W 0.33333 0.66667 0.00734 1.00000
  W2 W 0.66667 0.33333 0.74242 1.00000
  Se1 Se 0.66667 0.33333 0.94915 1.00000
  Se2 Se 0.66667 0.33333 0.06555 1.00000
  S1 S 0.33333 0.66667 0.31163 1.00000
  S2 S 0.66667 0.33333 0.44156 1.00000
  S3 S 0.66667 0.33333 0.54682 1.00000
  S4 S 0.33333 0.66667 0.20632 1.00000
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