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WBr5

Alexandria ALEX

Alex-ID: agm005255994 · Space group: P-1 (#2)

Basic Information

Formula
WBr5
Alex-ID
agm005255994
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
438.52
ų
Cell a
7.5315
Å
Cell b
7.4741
Å
Cell c
9.8185
Å
α angle
72.02
°
β angle
115.93
°
γ angle
117.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WBr5
W
2.00 · 16.7%
Br
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.4381
eV/atom
Corrected total energy
-47.8922
eV
Raw total energy
-47.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.1831
Total magnetisation
2.0091
μB

Additional Information

Prototype ID

AB5_584_spg2

Decomposition

WBr6 WBr2

Computed at

2023-05-05 07:24:52.685289

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: agm005255994).

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 agm005255994
data_agm005255994
_cell_length_a     7.53148
_cell_length_b     7.47408
_cell_length_c     9.81852
_cell_angle_alpha  72.01825
_cell_angle_beta   115.93381
_cell_angle_gamma  117.03967
_cell_volume       438.51967
_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 0.85259 0.62001 0.78335 1.00000
  W2 W 0.14741 0.37999 0.21665 1.00000
  Br1 Br 0.11011 0.95001 0.86733 1.00000
  Br2 Br 0.88989 0.04999 0.13267 1.00000
  Br3 Br 0.62698 0.26667 0.74229 1.00000
  Br4 Br 0.37302 0.73333 0.25771 1.00000
  Br5 Br 0.07477 0.29773 0.45139 1.00000
  Br6 Br 0.92523 0.70227 0.54861 1.00000
  Br7 Br 0.17698 0.49005 0.93785 1.00000
  Br8 Br 0.82302 0.50995 0.06215 1.00000
  Br9 Br 0.55087 0.72367 0.68220 1.00000
  Br10 Br 0.44913 0.27633 0.31780 1.00000
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