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WSe3

Alexandria ALEX

Alex-ID: agm005495344 · Space group: I4/mmm (#139)

Basic Information

Formula
WSe3
Alex-ID
agm005495344
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.68
ų
Cell a
12.6523
Å
Cell b
12.6523
Å
Cell c
12.6523
Å
α angle
162.37
°
β angle
162.37
°
γ angle
25.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WSe3
W
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.9767
eV/atom
Formation energy
0.5571
eV/atom
Corrected total energy
-42.3934
eV
Raw total energy
-42.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.5692
Total magnetisation
1.0516
μB

Additional Information

Prototype ID

AB3_992_spg139

Decomposition

WSe2 Se

Computed at

2023-03-19 04:09:28.599871

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: agm005495344).

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 agm005495344
data_agm005495344
_cell_length_a     12.65232
_cell_length_b     12.65232
_cell_length_c     12.65232
_cell_angle_alpha  162.37263
_cell_angle_beta   162.37263
_cell_angle_gamma  25.02921
_cell_volume       185.68185
_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
  W1 W 0.68480 0.68480 0.00000 1.00000
  W2 W 0.31520 0.31520 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.86228 0.86228 0.00000 1.00000
  Se6 Se 0.13772 0.13772 0.00000 1.00000
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