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WSe2I

Alexandria ALEX

Alex-ID: agm002018074 · Space group: P-1 (#2)

Basic Information

Formula
WSe2I
Alex-ID
agm002018074
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
286.72
ų
Cell a
5.9601
Å
Cell b
6.4835
Å
Cell c
8.0569
Å
α angle
112.22
°
β angle
94.61
°
γ angle
91.58
°

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
0.2017
eV/atom
Formation energy
-0.2179
eV/atom
Corrected total energy
-44.7120
eV
Raw total energy
-44.7120
eV

Electronic Structure

Indirect band gap
0.0529
eV
Direct band gap
0.1059
eV
DOS at Fermi level
2.2078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6440_spg2

Decomposition

WSe2 I

Computed at

2021-11-13 05:40:08.146741

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: agm002018074).

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 agm002018074
data_agm002018074
_cell_length_a     5.96012
_cell_length_b     6.48349
_cell_length_c     8.05691
_cell_angle_alpha  112.22087
_cell_angle_beta   94.60648
_cell_angle_gamma  91.58368
_cell_volume       286.71685
_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 0.28208 0.50815 0.56499 1.00000
  W2 W 0.71792 0.49185 0.43501 1.00000
  Se1 Se 0.59083 0.28965 0.61233 1.00000
  Se2 Se 0.40917 0.71035 0.38767 1.00000
  Se3 Se 0.95539 0.80417 0.61150 1.00000
  Se4 Se 0.04461 0.19583 0.38850 1.00000
  I1 I 0.73870 0.32526 0.07470 1.00000
  I2 I 0.26130 0.67474 0.92530 1.00000
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