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MoW3(Se3S)2

Alexandria ALEX

Alex-ID: agm005246109 · Space group: P3m1 (#156)

Basic Information

Formula
MoW3(Se3S)2
Alex-ID
agm005246109
Elements
4
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
310.81
ų
Cell a
3.2881
Å
Cell b
3.2881
Å
Cell c
33.1947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoW3(Se3S)2
Mo
1.00 · 8.3%
W
3.00 · 25.0%
Se
6.00 · 50.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.7564
eV/atom
Corrected total energy
-87.9663
eV
Raw total energy
-86.6394
eV

Electronic Structure

Indirect band gap
1.0282
eV
Direct band gap
1.0282
eV
DOS at Fermi level
-0.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_127_spg156

Decomposition

MoWSe4 WSe2 WS2

Computed at

2023-05-06 10:21:36.788135

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: agm005246109).

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 agm005246109
data_agm005246109
_cell_length_a     3.28813
_cell_length_b     3.28813
_cell_length_c     33.19475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.81263
_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
  Mo1 Mo 0.00000 0.00000 0.04612 1.00000
  W1 W 0.00000 0.00000 0.48623 1.00000
  W2 W 0.33333 0.66667 0.26542 1.00000
  W3 W 0.33333 0.66667 0.70514 1.00000
  Se1 Se 0.00000 0.00000 0.31650 1.00000
  Se2 Se 0.33333 0.66667 0.99533 1.00000
  Se3 Se 0.33333 0.66667 0.43515 1.00000
  Se4 Se 0.33333 0.66667 0.09693 1.00000
  Se5 Se 0.33333 0.66667 0.53731 1.00000
  Se6 Se 0.00000 0.00000 0.21433 1.00000
  S1 S 0.00000 0.00000 0.75152 1.00000
  S2 S 0.00000 0.00000 0.65876 1.00000
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