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W3Se

Alexandria ALEX

Alex-ID: agm005519656 · Space group: Pnma (#62)

Basic Information

Formula
W3Se
Alex-ID
agm005519656
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
258.38
ų
Cell a
6.0444
Å
Cell b
5.3542
Å
Cell c
7.9839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W3Se
Se
4.00 · 25.0%
W
12.00 · 75.0%

Energy & Stability

Energy above hull
0.6592
eV/atom
Formation energy
0.4494
eV/atom
Corrected total energy
-162.2103
eV
Raw total energy
-162.2103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
12.2442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1517_spg62

Decomposition

WSe2 W

Computed at

2023-07-29 19:08:27

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: agm005519656).

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 agm005519656
data_agm005519656
_cell_length_a     6.04438
_cell_length_b     5.35417
_cell_length_c     7.98387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.37917
_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
  Se1 Se 0.61292 0.85823 0.75000 1.00000
  Se2 Se 0.11292 0.64177 0.25000 1.00000
  Se3 Se 0.88708 0.35823 0.75000 1.00000
  Se4 Se 0.38708 0.14177 0.25000 1.00000
  W1 W 0.21419 0.03929 0.75000 1.00000
  W2 W 0.71419 0.46071 0.25000 1.00000
  W3 W 0.28581 0.53929 0.75000 1.00000
  W4 W 0.78581 0.96071 0.25000 1.00000
  W5 W 0.57907 0.24860 0.95582 1.00000
  W6 W 0.07907 0.25140 0.04418 1.00000
  W7 W 0.92093 0.74860 0.54418 1.00000
  W8 W 0.42093 0.75140 0.45582 1.00000
  W9 W 0.42093 0.75140 0.04418 1.00000
  W10 W 0.92093 0.74860 0.95582 1.00000
  W11 W 0.07907 0.25140 0.45582 1.00000
  W12 W 0.57907 0.24860 0.54418 1.00000
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