Navigation

HEAS Data Platform · Materials Science Database

Te4MoW3(SeS)2

Alexandria ALEX

Alex-ID: agm005232191 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Te4MoW3(SeS)2
Alex-ID
agm005232191
Elements
5
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
339.44
ų
Cell a
3.3931
Å
Cell b
3.3931
Å
Cell c
34.0431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4MoW3(SeS)2
Te
4.00 · 33.3%
Mo
1.00 · 8.3%
W
3.00 · 25.0%
Se
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.4875
eV/atom
Corrected total energy
-83.3432
eV
Raw total energy
-82.0163
eV

Electronic Structure

Indirect band gap
0.1567
eV
Direct band gap
0.2464
eV
DOS at Fermi level
1.2180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E4_20_spg156

Decomposition

Te2W Te2Mo WSe2 WS2

Computed at

2023-05-06 08:31:58.211738

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: agm005232191).

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 agm005232191
data_agm005232191
_cell_length_a     3.39312
_cell_length_b     3.39312
_cell_length_c     34.04305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.43594
_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 0.32630 1.00000
  Te2 Te 0.33333 0.66667 0.98877 1.00000
  Te3 Te 0.33333 0.66667 0.09902 1.00000
  Te4 Te 0.00000 0.00000 0.21545 1.00000
  Mo1 Mo 0.00000 0.00000 0.04388 1.00000
  W1 W 0.00000 0.00000 0.48884 1.00000
  W2 W 0.33333 0.66667 0.27088 1.00000
  W3 W 0.33333 0.66667 0.69931 1.00000
  Se1 Se 0.33333 0.66667 0.44016 1.00000
  Se2 Se 0.33333 0.66667 0.53751 1.00000
  S1 S 0.00000 0.00000 0.74359 1.00000
  S2 S 0.00000 0.00000 0.65503 1.00000
Get direct link