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Te3MoWS

Alexandria ALEX

Alex-ID: agm005245507 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Te3MoWS
Alex-ID
agm005245507
Elements
4
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
376.46
ų
Cell a
3.4587
Å
Cell b
3.4587
Å
Cell c
36.3389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3MoWS
Te
6.00 · 50.0%
Mo
2.00 · 16.7%
W
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.3806
eV/atom
Corrected total energy
-79.2407
eV
Raw total energy
-77.9138
eV

Electronic Structure

Indirect band gap
0.1021
eV
Direct band gap
0.1021
eV
DOS at Fermi level
2.5269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_842_spg156

Decomposition

Te2W Te2Mo WS2

Computed at

2023-05-06 12:04:40.747458

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: agm005245507).

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 agm005245507
data_agm005245507
_cell_length_a     3.45865
_cell_length_b     3.45865
_cell_length_c     36.33889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.45769
_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 0.00000 0.00000 0.31886 1.00000
  Te2 Te 0.00000 0.00000 0.73822 1.00000
  Te3 Te 0.33333 0.66667 0.42535 1.00000
  Te4 Te 0.33333 0.66667 0.52762 1.00000
  Te5 Te 0.00000 0.00000 0.21706 1.00000
  Te6 Te 0.00000 0.00000 0.63597 1.00000
  Mo1 Mo 0.00000 0.00000 0.07136 1.00000
  Mo2 Mo 0.33333 0.66667 0.26799 1.00000
  W1 W 0.00000 0.00000 0.47649 1.00000
  W2 W 0.33333 0.66667 0.68711 1.00000
  S1 S 0.33333 0.66667 0.03046 1.00000
  S2 S 0.33333 0.66667 0.11226 1.00000
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