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W3SeBr7

Alexandria ALEX

Alex-ID: agm005990000 · Space group: Cm (#8)

Basic Information

Formula
W3SeBr7
Alex-ID
agm005990000
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
307.32
ų
Cell a
7.0455
Å
Cell b
6.9774
Å
Cell c
8.0585
Å
α angle
79.00
°
β angle
64.08
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W3SeBr7
W
3.00 · 27.3%
Se
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.4017
eV/atom
Corrected total energy
-58.4793
eV
Raw total energy
-58.4793
eV

Electronic Structure

Indirect band gap
0.4250
eV
Direct band gap
0.4749
eV
DOS at Fermi level
-0.0463
Total magnetisation
1.0729
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

WBr6 WSe2 WBr2

Computed at

2023-08-13 23:57:33.543774

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: agm005990000).

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 agm005990000
data_agm005990000
_cell_length_a     7.04551
_cell_length_b     6.97738
_cell_length_c     8.05853
_cell_angle_alpha  79.00473
_cell_angle_beta   64.07807
_cell_angle_gamma  59.67648
_cell_volume       307.32012
_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 0.02907 0.33149 0.61037 1.00000
  W2 W 0.63204 0.71562 0.61495 1.00000
  W3 W 0.03739 0.71562 0.61495 1.00000
  Se1 Se 0.75920 0.60268 0.87892 1.00000
  Br1 Br 0.33052 0.91005 0.42891 1.00000
  Br2 Br 0.29784 0.59364 0.81069 1.00000
  Br3 Br 0.86652 0.89461 0.37235 1.00000
  Br4 Br 0.29884 0.10204 0.80488 1.00000
  Br5 Br 0.79424 0.10204 0.80488 1.00000
  Br6 Br 0.36179 0.40738 0.36395 1.00000
  Br7 Br 0.86688 0.40738 0.36395 1.00000
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