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WBr8

Alexandria ALEX

Alex-ID: agm005503154 · Space group: I4/mmm (#139)

Basic Information

Formula
WBr8
Alex-ID
agm005503154
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
353.55
ų
Cell a
7.7699
Å
Cell b
7.7699
Å
Cell c
7.7699
Å
α angle
104.94
°
β angle
104.94
°
γ angle
118.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WBr8
W
1.00 · 11.1%
Br
8.00 · 88.9%

Energy & Stability

Energy above hull
0.5269
eV/atom
Formation energy
0.1818
eV/atom
Corrected total energy
-24.7001
eV
Raw total energy
-24.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.7764
Total magnetisation
1.6574
μB

Additional Information

Prototype ID

AB8_35_spg139

Decomposition

WBr6 Br

Computed at

2023-03-19 12:17:12.471824

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: agm005503154).

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 agm005503154
data_agm005503154
_cell_length_a     7.76994
_cell_length_b     7.76994
_cell_length_c     7.76994
_cell_angle_alpha  104.94081
_cell_angle_beta   104.94081
_cell_angle_gamma  118.97042
_cell_volume       353.54938
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.64678 0.35322 0.00000 1.00000
  Br2 Br 0.35322 0.64678 0.00000 1.00000
  Br3 Br 0.00000 0.74319 0.74319 1.00000
  Br4 Br 0.35322 0.35322 0.70644 1.00000
  Br5 Br 0.74319 0.00000 0.74319 1.00000
  Br6 Br 0.64678 0.64678 0.29356 1.00000
  Br7 Br 0.00000 0.25681 0.25681 1.00000
  Br8 Br 0.25681 0.00000 0.25681 1.00000
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