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W2Se

Alexandria ALEX

Alex-ID: agm005461286 · Space group: Cm (#8)

Basic Information

Formula
W2Se
Alex-ID
agm005461286
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.25
ų
Cell a
5.7035
Å
Cell b
5.7035
Å
Cell c
5.9507
Å
α angle
77.77
°
β angle
77.77
°
γ angle
31.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W2Se
W
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6818
eV/atom
Formation energy
0.4021
eV/atom
Corrected total energy
-56.3813
eV
Raw total energy
-56.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1445
eV
DOS at Fermi level
2.8728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

WSe2 W

Computed at

2023-03-21 22:18:16.126441

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: agm005461286).

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 agm005461286
data_agm005461286
_cell_length_a     5.70349
_cell_length_b     5.70349
_cell_length_c     5.95070
_cell_angle_alpha  77.77025
_cell_angle_beta   77.77025
_cell_angle_gamma  31.35381
_cell_volume       98.25323
_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 0.32614 0.32614 0.30980 1.00000
  W2 W 0.39681 0.39681 0.78252 1.00000
  W3 W 0.04630 0.04630 0.41290 1.00000
  W4 W 0.70310 0.70310 0.03339 1.00000
  Se1 Se 0.99931 0.99931 0.02497 1.00000
  Se2 Se 0.69500 0.69500 0.60308 1.00000
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