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WSe2Br

Alexandria ALEX

Alex-ID: agm002017979 · Space group: P-1 (#2)

Basic Information

Formula
WSe2Br
Alex-ID
agm002017979
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.39
ų
Cell a
5.9813
Å
Cell b
6.8366
Å
Cell c
7.0853
Å
α angle
97.96
°
β angle
102.73
°
γ angle
104.77
°

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
0.1518
eV/atom
Formation energy
-0.3311
eV/atom
Corrected total energy
-45.8631
eV
Raw total energy
-45.8631
eV

Electronic Structure

Indirect band gap
0.0586
eV
Direct band gap
0.0586
eV
DOS at Fermi level
1.1366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1339_spg15

Decomposition

WBr6 WSe4Br WSe2

Computed at

2021-11-13 05:35:51.771397

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: agm002017979).

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 agm002017979
data_agm002017979
_cell_length_a     5.98131
_cell_length_b     6.83656
_cell_length_c     7.08526
_cell_angle_alpha  97.95661
_cell_angle_beta   102.72632
_cell_angle_gamma  104.77164
_cell_volume       267.39061
_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 0.73082 0.96834 0.56317 1.00000
  W2 W 0.26918 0.03166 0.43683 1.00000
  Se1 Se 0.95577 0.72861 0.37778 1.00000
  Se2 Se 0.04423 0.27139 0.62222 1.00000
  Se3 Se 0.51692 0.11664 0.77424 1.00000
  Se4 Se 0.48308 0.88336 0.22576 1.00000
  Br1 Br 0.77148 0.72028 0.78526 1.00000
  Br2 Br 0.22852 0.27972 0.21474 1.00000
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