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TeMoWSe3

Alexandria ALEX

Alex-ID: agm005266091 · Space group: P-6m2 (#187)

Basic Information

Formula
TeMoWSe3
Alex-ID
agm005266091
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
284.32
ų
Cell a
3.3794
Å
Cell b
3.3794
Å
Cell c
28.7484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMoWSe3
Te
2.00 · 16.7%
Mo
2.00 · 16.7%
W
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.4781
eV/atom
Corrected total energy
-80.5330
eV
Raw total energy
-80.5330
eV

Electronic Structure

Indirect band gap
0.5330
eV
Direct band gap
0.5330
eV
DOS at Fermi level
-0.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_312_spg156

Decomposition

MoWSe4 Te2Mo WSe2

Computed at

2023-05-06 04:13:13.090076

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: agm005266091).

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 agm005266091
data_agm005266091
_cell_length_a     3.37936
_cell_length_b     3.37936
_cell_length_c     28.74844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       284.32342
_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 0.81712 1.00000
  Te2 Te 0.33333 0.66667 0.68550 1.00000
  Mo1 Mo 0.33333 0.66667 0.00484 1.00000
  Mo2 Mo 0.33333 0.66667 0.49665 1.00000
  W1 W 0.66667 0.33333 0.25011 1.00000
  W2 W 0.66667 0.33333 0.75131 1.00000
  Se1 Se 0.33333 0.66667 0.30791 1.00000
  Se2 Se 0.66667 0.33333 0.94729 1.00000
  Se3 Se 0.66667 0.33333 0.43912 1.00000
  Se4 Se 0.66667 0.33333 0.06236 1.00000
  Se5 Se 0.66667 0.33333 0.55420 1.00000
  Se6 Se 0.33333 0.66667 0.19232 1.00000
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