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WSe3

Alexandria ALEX

Alex-ID: agm005489830 · Space group: Cmcm (#63)

Basic Information

Formula
WSe3
Alex-ID
agm005489830
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.07
ų
Cell a
9.2158
Å
Cell b
9.2158
Å
Cell c
3.3091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.61
°

Composition

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

Energy & Stability

Energy above hull
0.7633
eV/atom
Formation energy
0.3437
eV/atom
Corrected total energy
-44.1003
eV
Raw total energy
-44.1003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
3.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1119_spg63

Decomposition

WSe2 Se

Computed at

2023-03-19 04:04:44.530760

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: agm005489830).

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 agm005489830
data_agm005489830
_cell_length_a     9.21577
_cell_length_b     9.21577
_cell_length_c     3.30914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.60717
_cell_volume       234.07010
_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 0.43757 0.56243 0.75000 1.00000
  W2 W 0.56243 0.43757 0.25000 1.00000
  Se1 Se 0.94521 0.05479 0.25000 1.00000
  Se2 Se 0.05479 0.94521 0.75000 1.00000
  Se3 Se 0.40529 0.13332 0.25000 1.00000
  Se4 Se 0.59471 0.86668 0.75000 1.00000
  Se5 Se 0.86668 0.59471 0.25000 1.00000
  Se6 Se 0.13332 0.40529 0.75000 1.00000
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