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WSe2I

Alexandria ALEX

Alex-ID: agm002018077 · Space group: P1 (#1)

Basic Information

Formula
WSe2I
Alex-ID
agm002018077
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
307.35
ų
Cell a
6.4560
Å
Cell b
6.6921
Å
Cell c
7.6638
Å
α angle
70.54
°
β angle
88.59
°
γ angle
80.09
°

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
0.2288
eV/atom
Formation energy
-0.1908
eV/atom
Corrected total energy
-44.4952
eV
Raw total energy
-44.4952
eV

Electronic Structure

Indirect band gap
1.1382
eV
Direct band gap
1.1642
eV
DOS at Fermi level
-0.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6453_spg1

Decomposition

WSe2 I

Computed at

2021-11-13 05:40:08.606339

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: agm002018077).

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 agm002018077
data_agm002018077
_cell_length_a     6.45595
_cell_length_b     6.69215
_cell_length_c     7.66385
_cell_angle_alpha  70.54112
_cell_angle_beta   88.58651
_cell_angle_gamma  80.08866
_cell_volume       307.34764
_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 0.00638 0.73382 0.24181 1.00000
  W2 W 0.59153 0.87131 0.08960 1.00000
  Se1 Se 0.24747 0.98966 0.23127 1.00000
  Se2 Se 0.74286 0.97514 0.33488 1.00000
  Se3 Se 0.82629 0.54160 0.08647 1.00000
  Se4 Se 0.63648 0.13856 0.82547 1.00000
  I1 I 0.29318 0.67846 0.97007 1.00000
  I2 I 0.11446 0.41971 0.55073 1.00000
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