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WSe2Br

Alexandria ALEX

Alex-ID: agm002017976 · Space group: P1 (#1)

Basic Information

Formula
WSe2Br
Alex-ID
agm002017976
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.03
ų
Cell a
6.0412
Å
Cell b
6.6166
Å
Cell c
7.3214
Å
α angle
100.67
°
β angle
104.87
°
γ angle
117.01
°

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
0.1907
eV/atom
Formation energy
-0.2922
eV/atom
Corrected total energy
-45.5520
eV
Raw total energy
-45.5520
eV

Electronic Structure

Indirect band gap
0.0731
eV
Direct band gap
0.1576
eV
DOS at Fermi level
1.0492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2000_spg5

Decomposition

WBr6 WSe4Br WSe2

Computed at

2021-11-13 05:36:05.169716

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: agm002017976).

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 agm002017976
data_agm002017976
_cell_length_a     6.04120
_cell_length_b     6.61661
_cell_length_c     7.32144
_cell_angle_alpha  100.67217
_cell_angle_beta   104.86503
_cell_angle_gamma  117.01217
_cell_volume       236.02853
_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 0.94248 0.55919 0.10023 1.00000
  W2 W 0.52816 0.55841 0.10044 1.00000
  Se1 Se 0.44674 0.90890 0.21985 1.00000
  Se2 Se 0.49585 0.16386 0.96153 1.00000
  Se3 Se 0.78739 0.77877 0.91583 1.00000
  Se4 Se 0.92027 0.73127 0.42042 1.00000
  Br1 Br 0.04528 0.36862 0.79499 1.00000
  Br2 Br 0.19590 0.36196 0.28761 1.00000
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