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WSe2Br

Alexandria ALEX

Alex-ID: agm002017973 · Space group: P1 (#1)

Basic Information

Formula
WSe2Br
Alex-ID
agm002017973
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
280.97
ų
Cell a
6.4327
Å
Cell b
7.1560
Å
Cell c
7.3670
Å
α angle
69.32
°
β angle
70.78
°
γ angle
64.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WSe2Br
W
2.00 · 25.0%
Se
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-45.7222
eV
Raw total energy
-45.7222
eV

Electronic Structure

Indirect band gap
1.0013
eV
Direct band gap
1.0013
eV
DOS at Fermi level
-0.0234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6436_spg1

Decomposition

WBr6 WSe4Br WSe2

Computed at

2021-11-13 05:35:28.434668

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: agm002017973).

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 agm002017973
data_agm002017973
_cell_length_a     6.43267
_cell_length_b     7.15599
_cell_length_c     7.36701
_cell_angle_alpha  69.31724
_cell_angle_beta   70.77869
_cell_angle_gamma  64.98912
_cell_volume       280.96594
_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 0.11028 0.15666 0.49233 1.00000
  W2 W 0.52653 0.00128 0.63615 1.00000
  Se1 Se 0.75602 0.15837 0.74247 1.00000
  Se2 Se 0.43906 0.84771 0.42627 1.00000
  Se3 Se 0.49201 0.75620 0.92847 1.00000
  Se4 Se 0.20513 0.33928 0.65693 1.00000
  Br1 Br 0.90848 0.95764 0.36297 1.00000
  Br2 Br 0.06238 0.42886 0.18539 1.00000
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