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WSe2Br

Alexandria ALEX

Alex-ID: agm002017972 · Space group: Cm (#8)

Basic Information

Formula
WSe2Br
Alex-ID
agm002017972
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
439.18
ų
Cell a
6.4479
Å
Cell b
10.7775
Å
Cell c
6.3242
Å
α angle
90.00
°
β angle
92.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WSe2Br
W
4.00 · 25.0%
Se
8.00 · 50.0%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.3355
eV/atom
Corrected total energy
-91.7962
eV
Raw total energy
-91.7962
eV

Electronic Structure

Indirect band gap
0.3711
eV
Direct band gap
0.5519
eV
DOS at Fermi level
0.1159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3973_spg5

Decomposition

WBr6 WSe4Br WSe2

Computed at

2021-11-13 05:37:21.889900

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: agm002017972).

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 agm002017972
data_agm002017972
_cell_length_a     6.44785
_cell_length_b     10.77753
_cell_length_c     6.32422
_cell_angle_alpha  90.00000
_cell_angle_beta   92.13467
_cell_angle_gamma  90.00000
_cell_volume       439.17725
_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 0.57102 0.13170 0.06924 1.00000
  W2 W 0.57102 0.86830 0.06924 1.00000
  W3 W 0.57102 0.63170 0.56924 1.00000
  W4 W 0.57102 0.36830 0.56924 1.00000
  Se1 Se 0.76463 0.17512 0.38713 1.00000
  Se2 Se 0.76463 0.82488 0.38713 1.00000
  Se3 Se 0.76463 0.67512 0.88713 1.00000
  Se4 Se 0.76463 0.32488 0.88713 1.00000
  Se5 Se 0.28430 0.00000 0.17428 1.00000
  Se6 Se 0.28430 0.50000 0.67428 1.00000
  Se7 Se 0.81386 0.00000 0.88647 1.00000
  Se8 Se 0.81386 0.50000 0.38647 1.00000
  Br1 Br 0.33077 0.32048 0.22482 1.00000
  Br2 Br 0.33077 0.67952 0.22482 1.00000
  Br3 Br 0.33077 0.82048 0.72482 1.00000
  Br4 Br 0.33077 0.17952 0.72482 1.00000
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