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WSe2I

Alexandria ALEX

Alex-ID: agm002018071 · Space group: P1 (#1)

Basic Information

Formula
WSe2I
Alex-ID
agm002018071
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.63
ų
Cell a
6.0803
Å
Cell b
7.2370
Å
Cell c
7.2667
Å
α angle
72.81
°
β angle
71.59
°
γ angle
79.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WSe2I
W
2.00 · 25.0%
Se
4.00 · 50.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2864
eV/atom
Formation energy
-0.1332
eV/atom
Corrected total energy
-44.0344
eV
Raw total energy
-44.0343
eV

Electronic Structure

Indirect band gap
0.8474
eV
Direct band gap
0.8679
eV
DOS at Fermi level
-0.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6452_spg1

Decomposition

WSe2 I

Computed at

2021-11-13 05:40:16.401578

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: agm002018071).

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 agm002018071
data_agm002018071
_cell_length_a     6.08026
_cell_length_b     7.23697
_cell_length_c     7.26670
_cell_angle_alpha  72.80783
_cell_angle_beta   71.58614
_cell_angle_gamma  79.87729
_cell_volume       288.62727
_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 0.15723 0.74254 0.78522 1.00000
  W2 W 0.61374 0.60430 0.84348 1.00000
  Se1 Se 0.34225 0.84362 0.98757 1.00000
  Se2 Se 0.13122 0.03752 0.55273 1.00000
  Se3 Se 0.83738 0.65409 0.07477 1.00000
  Se4 Se 0.85763 0.74534 0.53530 1.00000
  I1 I 0.38935 0.42963 0.66404 1.00000
  I2 I 0.67175 0.23516 0.07088 1.00000
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