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WSe2

Alexandria ALEX

Alex-ID: agm005482602 · Space group: C2/m (#12)

Basic Information

Formula
WSe2
Alex-ID
agm005482602
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.81
ų
Cell a
7.0089
Å
Cell b
7.0089
Å
Cell c
9.7494
Å
α angle
50.48
°
β angle
50.48
°
γ angle
26.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WSe2
W
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2912
eV/atom
Formation energy
-0.2683
eV/atom
Corrected total energy
-41.4784
eV
Raw total energy
-41.4784
eV

Electronic Structure

Indirect band gap
0.4070
eV
Direct band gap
0.5119
eV
DOS at Fermi level
-0.0183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1528_spg12

Decomposition

WSe2

Computed at

2023-03-21 22:04:17.163898

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: agm005482602).

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 agm005482602
data_agm005482602
_cell_length_a     7.00892
_cell_length_b     7.00892
_cell_length_c     9.74941
_cell_angle_alpha  50.47799
_cell_angle_beta   50.47799
_cell_angle_gamma  26.70354
_cell_volume       162.80536
_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 0.71119 0.71119 0.64406 1.00000
  W2 W 0.28881 0.28881 0.35594 1.00000
  Se1 Se 0.05990 0.05990 0.66475 1.00000
  Se2 Se 0.23440 0.23440 0.81989 1.00000
  Se3 Se 0.76560 0.76560 0.18011 1.00000
  Se4 Se 0.94010 0.94010 0.33525 1.00000
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